(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[[2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-(18F)fluoro-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[2-[carboxymethyl-[2-[carboxymethyl(formyloxymethyl)amino]ethyl]amino]ethyl-(formyloxymethyl)amino]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid

C267H338F2N34O90 — CID 161412984

IUPAC(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[[2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-(18F)fluoro-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[2-[carboxymethyl-[2-[carboxymethyl(formyloxymethyl)amino]ethyl]amino]ethyl-(formyloxymethyl)amino]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid
SMILESO=COCN(CCN(CCN(COC=O)CC(=O)CC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C[C@H](CCC(=O)NCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)OC=O)CC(=O)O)CC(=O)O.O=COCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)CC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)C[C@H](CCC(=O)NCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)OC=O)CC1.O=COCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)C[C@@H](Cc2ccccc2)C(=O)NCC(=O)CCCNC(=O)[C@@H](CC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc2ccccc2)CC1.O=CO[C@@H](CCC(=O)NCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)CC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)c1ccc([18F])cc1)Cc1ccccc1.O=CO[C@H](CCC(=O)O)NC(=O)N[C@@H](CCC(=O)C[C@@H](Cc1ccccc1)C(=O)NCCCC(=O)CNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc([N+](=O)[O-])ccc1[18F])Cc1ccccc1)C(=O)O
InChIInChI=1S/C61H81N9O19.C55H76N8O20.C53H71N7O22.C52H57FN6O15.C46H53FN4O14/c71-41-88-40-70-29-27-67(23-24-68(38-56(79)80)25-26-69(28-30-70)39-57(81)82)37-53(76)64-51(33-45-15-8-3-9-16-45)52(75)35-47(32-44-13-6-2-7-14-44)59(84)63-36-49(74)17-10-22-62-58(83)46(31-43-11-4-1-5-12-43)34-48(73)18-19-50(60(85)86)65-61(87)66-54(89-42-72)20-21-55(77)78;64-36-81-35-63-26-24-60(20-21-61(33-51(73)74)22-23-62(25-27-63)34-52(75)76)32-43(68)30-41(28-39-8-3-1-4-9-39)53(77)57-46(29-40-10-5-2-6-11-40)47(69)31-44(82-37-65)14-16-48(70)56-19-7-12-42(67)13-15-45(54(78)79)58-55(80)59-49(83-38-66)17-18-50(71)72;61-33-79-31-59(22-20-58(29-49(71)72)21-23-60(30-50(73)74)32-80-34-62)28-41(66)26-39(24-37-8-3-1-4-9-37)51(75)55-44(25-38-10-5-2-6-11-38)45(67)27-42(81-35-63)14-16-46(68)54-19-7-12-40(65)13-15-43(52(76)77)56-53(78)57-47(82-36-64)17-18-48(69)70;53-42-20-18-38(59(72)73)30-41(42)50(68)56-44(27-35-15-8-3-9-16-35)45(63)29-37(26-34-13-6-2-7-14-34)49(67)55-31-40(62)17-10-24-54-48(66)36(25-33-11-4-1-5-12-33)28-39(61)19-21-43(51(69)70)57-52(71)58-46(74-32-60)22-23-47(64)65;47-34-15-13-32(14-16-34)39(55)26-33(24-30-8-3-1-4-9-30)44(60)49-38(25-31-10-5-2-6-11-31)40(56)27-36(64-28-52)18-20-41(57)48-23-7-12-35(54)17-19-37(45(61)62)50-46(63)51-42(65-29-53)21-22-43(58)59/h1-9,11-16,41-42,46-47,50-51,54H,10,17-40H2,(H,62,83)(H,63,84)(H,64,76)(H,77,78)(H,79,80)(H,81,82)(H,85,86)(H2,65,66,87);1-6,8-11,36-38,41,44-46,49H,7,12-35H2,(H,56,70)(H,57,77)(H,71,72)(H,73,74)(H,75,76)(H,78,79)(H2,58,59,80);1-6,8-11,33-36,39,42-44,47H,7,12-32H2,(H,54,68)(H,55,75)(H,69,70)(H,71,72)(H,73,74)(H,76,77)(H2,56,57,78);1-9,11-16,18,20,30,32,36-37,43-44,46H,10,17,19,21-29,31H2,(H,54,66)(H,55,67)(H,56,68)(H,64,65)(H,69,70)(H2,57,58,71);1-6,8-11,13-16,28-29,33,36-38,42H,7,12,17-27H2,(H,48,57)(H,49,60)(H,58,59)(H,61,62)(H2,50,51,63)/t46-,47-,50+,51+,54-;41?,44-,45-,46?,49+;39?,42-,43-,44?,47+;36-,37-,43+,44+,46-;33?,36-,37-,38?,42+/m10010/s1/i;;;53-1;47-1
InChIKeyVVSKVUQTVZAXST-UZJCQMFISA-N
MW5499.79 g/mol
LogP7.37
Rot. Bonds194

About (2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[[2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-(18F)fluoro-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[2-[carboxymethyl-[2-[carboxymethyl(formyloxymethyl)amino]ethyl]amino]ethyl-(formyloxymethyl)amino]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid

(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[[2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-(18F)fluoro-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[2-[carboxymethyl-[2-[carboxymethyl(formyloxymethyl)amino]ethyl]amino]ethyl-(formyloxymethyl)amino]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid (PubChem CID 161412984) has the molecular formula C267H338F2N34O90 and a molecular weight of 5499.79 g/mol. Its IUPAC name is (2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[[2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-(18F)fluoro-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[2-[carboxymethyl-[2-[carboxymethyl(formyloxymethyl)amino]ethyl]amino]ethyl-(formyloxymethyl)amino]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid.

Molecular Properties

Compound Name(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[[2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-(18F)fluoro-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[2-[carboxymethyl-[2-[carboxymethyl(formyloxymethyl)amino]ethyl]amino]ethyl-(formyloxymethyl)amino]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid
PubChem CID161412984
Molecular FormulaC267H338F2N34O90
Molecular Weight5499.79 g/mol
Exact Mass5496.29
IUPAC Name(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[[2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-(18F)fluoro-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[2-[carboxymethyl-[2-[carboxymethyl(formyloxymethyl)amino]ethyl]amino]ethyl-(formyloxymethyl)amino]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid
SMILESO=COCN(CCN(CCN(COC=O)CC(=O)CC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C[C@H](CCC(=O)NCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)OC=O)CC(=O)O)CC(=O)O.O=COCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)CC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)C[C@H](CCC(=O)NCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)OC=O)CC1.O=COCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)C[C@@H](Cc2ccccc2)C(=O)NCC(=O)CCCNC(=O)[C@@H](CC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc2ccccc2)CC1.O=CO[C@@H](CCC(=O)NCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)CC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)c1ccc([18F])cc1)Cc1ccccc1.O=CO[C@H](CCC(=O)O)NC(=O)N[C@@H](CCC(=O)C[C@@H](Cc1ccccc1)C(=O)NCCCC(=O)CNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc([N+](=O)[O-])ccc1[18F])Cc1ccccc1)C(=O)O
InChIInChI=1S/C61H81N9O19.C55H76N8O20.C53H71N7O22.C52H57FN6O15.C46H53FN4O14/c71-41-88-40-70-29-27-67(23-24-68(38-56(79)80)25-26-69(28-30-70)39-57(81)82)37-53(76)64-51(33-45-15-8-3-9-16-45)52(75)35-47(32-44-13-6-2-7-14-44)59(84)63-36-49(74)17-10-22-62-58(83)46(31-43-11-4-1-5-12-43)34-48(73)18-19-50(60(85)86)65-61(87)66-54(89-42-72)20-21-55(77)78;64-36-81-35-63-26-24-60(20-21-61(33-51(73)74)22-23-62(25-27-63)34-52(75)76)32-43(68)30-41(28-39-8-3-1-4-9-39)53(77)57-46(29-40-10-5-2-6-11-40)47(69)31-44(82-37-65)14-16-48(70)56-19-7-12-42(67)13-15-45(54(78)79)58-55(80)59-49(83-38-66)17-18-50(71)72;61-33-79-31-59(22-20-58(29-49(71)72)21-23-60(30-50(73)74)32-80-34-62)28-41(66)26-39(24-37-8-3-1-4-9-37)51(75)55-44(25-38-10-5-2-6-11-38)45(67)27-42(81-35-63)14-16-46(68)54-19-7-12-40(65)13-15-43(52(76)77)56-53(78)57-47(82-36-64)17-18-48(69)70;53-42-20-18-38(59(72)73)30-41(42)50(68)56-44(27-35-15-8-3-9-16-35)45(63)29-37(26-34-13-6-2-7-14-34)49(67)55-31-40(62)17-10-24-54-48(66)36(25-33-11-4-1-5-12-33)28-39(61)19-21-43(51(69)70)57-52(71)58-46(74-32-60)22-23-47(64)65;47-34-15-13-32(14-16-34)39(55)26-33(24-30-8-3-1-4-9-30)44(60)49-38(25-31-10-5-2-6-11-31)40(56)27-36(64-28-52)18-20-41(57)48-23-7-12-35(54)17-19-37(45(61)62)50-46(63)51-42(65-29-53)21-22-43(58)59/h1-9,11-16,41-42,46-47,50-51,54H,10,17-40H2,(H,62,83)(H,63,84)(H,64,76)(H,77,78)(H,79,80)(H,81,82)(H,85,86)(H2,65,66,87);1-6,8-11,36-38,41,44-46,49H,7,12-35H2,(H,56,70)(H,57,77)(H,71,72)(H,73,74)(H,75,76)(H,78,79)(H2,58,59,80);1-6,8-11,33-36,39,42-44,47H,7,12-32H2,(H,54,68)(H,55,75)(H,69,70)(H,71,72)(H,73,74)(H,76,77)(H2,56,57,78);1-9,11-16,18,20,30,32,36-37,43-44,46H,10,17,19,21-29,31H2,(H,54,66)(H,55,67)(H,56,68)(H,64,65)(H,69,70)(H2,57,58,71);1-6,8-11,13-16,28-29,33,36-38,42H,7,12,17-27H2,(H,48,57)(H,49,60)(H,58,59)(H,61,62)(H2,50,51,63)/t46-,47-,50+,51+,54-;41?,44-,45-,46?,49+;39?,42-,43-,44?,47+;36-,37-,43+,44+,46-;33?,36-,37-,38?,42+/m10010/s1/i;;;53-1;47-1
InChIKeyVVSKVUQTVZAXST-UZJCQMFISA-N
XLogP7.37
TPSA1802.08 Ų
H-Bond Donors38
H-Bond Acceptors85
Rotatable Bonds194
Heavy Atoms393
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005499.79
LogP ≤ 57.37
H-Bond Donors ≤ 538
H-Bond Acceptors ≤ 1085

Analyze (2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[[2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-(18F)fluoro-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[2-[carboxymethyl-[2-[carboxymethyl(formyloxymethyl)amino]ethyl]amino]ethyl-(formyloxymethyl)amino]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid with MolForge

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Related Compounds

(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[[2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[2-[carboxymethyl-[2-[carboxymethyl(formyloxymethyl)amino]ethyl]amino]ethyl-(formyloxymethyl)amino]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid
CID 159986076
(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-methyl-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid
CID 160574447
(2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid
CID 59625110
(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid
CID 59625101
(2R)-10-[[(2S,5R)-5-benzyl-6-[[4-[6-[[5-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]amino]-6-oxohexanoyl]phenyl]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-(6-carboxyhexanoylamino)-5,10-dioxodecanoic acid
CID 157194716
(2R)-2-[[(1R)-5-[(4-fluorophenyl)methyl-[7-oxo-8-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]octanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid
CID 167582878
2-[4-[(1S)-4-[[(2R,5S)-5-benzyl-6-[[(1R)-1-carboxy-5-[[(14S)-14-carboxy-14-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]-8-oxotetradecanoyl]amino]pentyl]amino]-1-(4-hydroxy-3-iodophenyl)-3,6-dioxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium
CID 162243541
(2R)-2-[(2S)-2-[(2S)-2-azanidyl-3-[[(2R,7S)-2-benzyl-7-carboxy-7-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]-4-oxoheptanoyl]amino]propanoyl]azanidyl-3-carboxypropanoyl]azanidylpropane-1-thiolate;(2R)-2-[(2S)-2-[(2S)-2-azanidyl-3-[[(4R,7S)-4-carboxy-7-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-6-oxo-8-phenyloctanoyl]amino]propanoyl]azanidyl-3-carboxypropanoyl]azanidyl-3-hydroxy-3-oxopropane-1-thiolate;(2R)-2-[(2S)-2-[(2S,6S)-2-azanidyl-6-[3-[2-[2-[2-[2-[2-[2-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxo-7-phenylheptanoyl]azanidyl-3-carboxypropanoyl]azanidyl-3-hydroxy-3-oxopropane-1-thiolate;(2R)-2-[(2S)-2-[(2S,8S)-2-azanidyl-8-carboxy-8-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoyl]azanidyl-3-carboxypropanoyl]azanidylpropane-1-thiolate;tetrakis(oxo(99Tc)technetium-99(4+))
CID 161083325
2-[[1-carboxy-5-[8-[[2-[[2-[[2-[4-[2-[[1-[[1-[[8-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-8-oxooctyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 176590270
2-[[1-carboxy-5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 75236794
15-[5-(1-carboxybutylcarbamoylamino)pentylamino]-2-[3-[[8-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-7-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2-[(3-methylphenyl)methyl]-4,8-dioxooctanoyl]amino]-2-oxo-4-phenylbutyl]-8,15-dioxopentadecanoic acid
CID 159461018
(2S)-2-[[(1S)-4-[2-[[(4R)-4-[[2-[[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 89007077

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[[2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-(18F)fluoro-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[2-[carboxymethyl-[2-[carboxymethyl(formyloxymethyl)amino]ethyl]amino]ethyl-(formyloxymethyl)amino]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid?
The IUPAC name of (2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[[2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-(18F)fluoro-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[2-[carboxymethyl-[2-[carboxymethyl(formyloxymethyl)amino]ethyl]amino]ethyl-(formyloxymethyl)amino]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid (CID 161412984) is (2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[[2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-(18F)fluoro-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[2-[carboxymethyl-[2-[carboxymethyl(formyloxymethyl)amino]ethyl]amino]ethyl-(formyloxymethyl)amino]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid.
What is the SMILES notation for (2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[[2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-(18F)fluoro-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[2-[carboxymethyl-[2-[carboxymethyl(formyloxymethyl)amino]ethyl]amino]ethyl-(formyloxymethyl)amino]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid?
The canonical SMILES for (2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[[2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-(18F)fluoro-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[2-[carboxymethyl-[2-[carboxymethyl(formyloxymethyl)amino]ethyl]amino]ethyl-(formyloxymethyl)amino]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid is O=COCN(CCN(CCN(COC=O)CC(=O)CC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C[C@H](CCC(=O)NCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)OC=O)CC(=O)O)CC(=O)O.O=COCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)CC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)C[C@H](CCC(=O)NCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)OC=O)CC1.O=COCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)C[C@@H](Cc2ccccc2)C(=O)NCC(=O)CCCNC(=O)[C@@H](CC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc2ccccc2)CC1.O=CO[C@@H](CCC(=O)NCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)CC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)c1ccc([18F])cc1)Cc1ccccc1.O=CO[C@H](CCC(=O)O)NC(=O)N[C@@H](CCC(=O)C[C@@H](Cc1ccccc1)C(=O)NCCCC(=O)CNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc([N+](=O)[O-])ccc1[18F])Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[[2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-(18F)fluoro-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[2-[carboxymethyl-[2-[carboxymethyl(formyloxymethyl)amino]ethyl]amino]ethyl-(formyloxymethyl)amino]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid?
The InChIKey is VVSKVUQTVZAXST-UZJCQMFISA-N. The full InChI is InChI=1S/C61H81N9O19.C55H76N8O20.C53H71N7O22.C52H57FN6O15.C46H53FN4O14/c71-41-88-40-70-29-27-67(23-24-68(38-56(79)80)25-26-69(28-30-70)39-57(81)82)37-53(76)64-51(33-45-15-8-3-9-16-45)52(75)35-47(32-44-13-6-2-7-14-44)59(84)63-36-49(74)17-10-22-62-58(83)46(31-43-11-4-1-5-12-43)34-48(73)18-19-50(60(85)86)65-61(87)66-54(89-42-72)20-21-55(77)78;64-36-81-35-63-26-24-60(20-21-61(33-51(73)74)22-23-62(25-27-63)34-52(75)76)32-43(68)30-41(28-39-8-3-1-4-9-39)53(77)57-46(29-40-10-5-2-6-11-40)47(69)31-44(82-37-65)14-16-48(70)56-19-7-12-42(67)13-15-45(54(78)79)58-55(80)59-49(83-38-66)17-18-50(71)72;61-33-79-31-59(22-20-58(29-49(71)72)21-23-60(30-50(73)74)32-80-34-62)28-41(66)26-39(24-37-8-3-1-4-9-37)51(75)55-44(25-38-10-5-2-6-11-38)45(67)27-42(81-35-63)14-16-46(68)54-19-7-12-40(65)13-15-43(52(76)77)56-53(78)57-47(82-36-64)17-18-48(69)70;53-42-20-18-38(59(72)73)30-41(42)50(68)56-44(27-35-15-8-3-9-16-35)45(63)29-37(26-34-13-6-2-7-14-34)49(67)55-31-40(62)17-10-24-54-48(66)36(25-33-11-4-1-5-12-33)28-39(61)19-21-43(51(69)70)57-52(71)58-46(74-32-60)22-23-47(64)65;47-34-15-13-32(14-16-34)39(55)26-33(24-30-8-3-1-4-9-30)44(60)49-38(25-31-10-5-2-6-11-31)40(56)27-36(64-28-52)18-20-41(57)48-23-7-12-35(54)17-19-37(45(61)62)50-46(63)51-42(65-29-53)21-22-43(58)59/h1-9,11-16,41-42,46-47,50-51,54H,10,17-40H2,(H,62,83)(H,63,84)(H,64,76)(H,77,78)(H,79,80)(H,81,82)(H,85,86)(H2,65,66,87);1-6,8-11,36-38,41,44-46,49H,7,12-35H2,(H,56,70)(H,57,77)(H,71,72)(H,73,74)(H,75,76)(H,78,79)(H2,58,59,80);1-6,8-11,33-36,39,42-44,47H,7,12-32H2,(H,54,68)(H,55,75)(H,69,70)(H,71,72)(H,73,74)(H,76,77)(H2,56,57,78);1-9,11-16,18,20,30,32,36-37,43-44,46H,10,17,19,21-29,31H2,(H,54,66)(H,55,67)(H,56,68)(H,64,65)(H,69,70)(H2,57,58,71);1-6,8-11,13-16,28-29,33,36-38,42H,7,12,17-27H2,(H,48,57)(H,49,60)(H,58,59)(H,61,62)(H2,50,51,63)/t46-,47-,50+,51+,54-;41?,44-,45-,46?,49+;39?,42-,43-,44?,47+;36-,37-,43+,44+,46-;33?,36-,37-,38?,42+/m10010/s1/i;;;53-1;47-1.
What are the key properties of (2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[[2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-(18F)fluoro-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[2-[carboxymethyl-[2-[carboxymethyl(formyloxymethyl)amino]ethyl]amino]ethyl-(formyloxymethyl)amino]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid?
(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[[2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-(18F)fluoro-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[2-[carboxymethyl-[2-[carboxymethyl(formyloxymethyl)amino]ethyl]amino]ethyl-(formyloxymethyl)amino]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid has a molecular weight of 5499.79 g/mol, XLogP of 7.37, 194 rotatable bonds, 38 hydrogen bond donors, and 85 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[[2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S,7R)-7-benzyl-8-[[5-[[(2R,5S)-2-benzyl-5-[(2-(18F)fluoro-5-nitrobenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]-4-oxopentyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,8-dioxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-5-[2-[carboxymethyl-[2-[carboxymethyl(formyloxymethyl)amino]ethyl]amino]ethyl-(formyloxymethyl)amino]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid;(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid is sourced from PubChem (CID 161412984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).