(2R)-5-amino-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-4-oxopentanoic acid;(2S)-2-[[(1R)-5-[[(2S)-2-[[2-[4-[(2R)-5-[[4-[4,10-bis(carboxymethyl)-7-(1,3-dicarboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-2-carboxy-4-oxopentyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[[4-[7-(1-carboxy-4-oxopentan-3-yl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-oxopentanoic acid;bis(carbon dioxide);4-[7-[4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid

C215H327N27O69 — CID 164990926

IUPAC(2R)-5-amino-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-4-oxopentanoic acid;(2S)-2-[[(1R)-5-[[(2S)-2-[[2-[4-[(2R)-5-[[4-[4,10-bis(carboxymethyl)-7-(1,3-dicarboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-2-carboxy-4-oxopentyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[[4-[7-(1-carboxy-4-oxopentan-3-yl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-oxopentanoic acid;bis(carbon dioxide);4-[7-[4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
SMILESCC(=O)CN1CCN(C(CCC(=O)O)C(C)=O)CCN(CC(=O)OC(C)(C)C)CCN(C(CCC(=O)NCC(=O)CC(Cc2ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C)cc2)C(=O)O)C(=O)OC(C)(C)C)CC1.CC(=O)CN1CCN(C(CCC(=O)O)C(C)=O)CCN(CC(=O)OC(C)(C)C)CCN(C(CCC(=O)O)C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C[C@H](CC(=O)CN)C(=O)O)cc1)C(C)(C)C)C(=O)OC(C)(C)C.O=C=O.O=C=O.O=CO[C@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C[C@H](CC(=O)CNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(C(CCC(=O)O)C(=O)O)CCN(CC(=O)O)CC2)C(=O)O)cc1)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C78H123N9O20.C57H79N9O24.C46H69N5O11.C32H56N4O10.2CO2/c1-52(88)49-84-37-41-86(61(53(2)89)32-34-66(93)94)42-39-85(50-68(96)105-76(9,10)11)40-44-87(43-38-84)62(72(101)107-78(15,16)17)31-33-64(91)80-48-57(90)47-56(70(98)99)45-55-26-28-58(29-27-55)103-51-65(92)81-60(46-54-23-19-18-20-24-54)69(97)79-36-22-21-25-63(74(3,4)5)83-73(102)82-59(71(100)106-77(12,13)14)30-35-67(95)104-75(6,7)8;67-35-90-47(62-57(88)61-41(54(82)83)13-17-48(71)72)8-4-5-19-58-52(79)42(29-36-6-2-1-3-7-36)60-46(70)34-89-40-11-9-37(10-12-40)28-38(53(80)81)30-39(68)31-59-45(69)16-14-43(55(84)85)65-24-20-63(32-50(75)76)22-26-66(44(56(86)87)15-18-49(73)74)27-23-64(21-25-65)33-51(77)78;1-44(2,3)37(51-43(59)50-35(42(58)62-46(7,8)9)22-23-39(54)61-45(4,5)6)17-13-14-24-48-40(55)36(26-30-15-11-10-12-16-30)49-38(53)29-60-34-20-18-31(19-21-34)25-32(41(56)57)27-33(52)28-47;1-23(37)21-33-13-17-35(25(24(2)38)9-11-27(39)40)18-15-34(22-29(43)45-31(3,4)5)16-20-36(19-14-33)26(10-12-28(41)42)30(44)46-32(6,7)8;2*2-1-3/h18-20,23-24,26-29,56,59-63H,21-22,25,30-51H2,1-17H3,(H,79,97)(H,80,91)(H,81,92)(H,93,94)(H,98,99)(H2,82,83,102);1-3,6-7,9-12,35,38,41-44,47H,4-5,8,13-34H2,(H,58,79)(H,59,69)(H,60,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H2,61,62,88);10-12,15-16,18-21,32,35-37H,13-14,17,22-29,47H2,1-9H3,(H,48,55)(H,49,53)(H,56,57)(H2,50,51,59);25-26H,9-22H2,1-8H3,(H,39,40)(H,41,42);;/t56?,59-,60-,61?,62?,63-;38-,41+,42+,43?,44?,47-;32-,35+,36+,37+;;;/m011.../s1
InChIKeyGVMCTLJFNBVWLE-SMLYPHJJSA-N
MW4394.10 g/mol
LogP10.02
Rot. Bonds118

About (2R)-5-amino-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-4-oxopentanoic acid;(2S)-2-[[(1R)-5-[[(2S)-2-[[2-[4-[(2R)-5-[[4-[4,10-bis(carboxymethyl)-7-(1,3-dicarboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-2-carboxy-4-oxopentyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[[4-[7-(1-carboxy-4-oxopentan-3-yl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-oxopentanoic acid;bis(carbon dioxide);4-[7-[4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid

(2R)-5-amino-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-4-oxopentanoic acid;(2S)-2-[[(1R)-5-[[(2S)-2-[[2-[4-[(2R)-5-[[4-[4,10-bis(carboxymethyl)-7-(1,3-dicarboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-2-carboxy-4-oxopentyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[[4-[7-(1-carboxy-4-oxopentan-3-yl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-oxopentanoic acid;bis(carbon dioxide);4-[7-[4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid (PubChem CID 164990926) has the molecular formula C215H327N27O69 and a molecular weight of 4394.10 g/mol. Its IUPAC name is (2R)-5-amino-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-4-oxopentanoic acid;(2S)-2-[[(1R)-5-[[(2S)-2-[[2-[4-[(2R)-5-[[4-[4,10-bis(carboxymethyl)-7-(1,3-dicarboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-2-carboxy-4-oxopentyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[[4-[7-(1-carboxy-4-oxopentan-3-yl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-oxopentanoic acid;bis(carbon dioxide);4-[7-[4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid.

Molecular Properties

Compound Name(2R)-5-amino-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-4-oxopentanoic acid;(2S)-2-[[(1R)-5-[[(2S)-2-[[2-[4-[(2R)-5-[[4-[4,10-bis(carboxymethyl)-7-(1,3-dicarboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-2-carboxy-4-oxopentyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[[4-[7-(1-carboxy-4-oxopentan-3-yl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-oxopentanoic acid;bis(carbon dioxide);4-[7-[4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
PubChem CID164990926
Molecular FormulaC215H327N27O69
Molecular Weight4394.10 g/mol
Exact Mass4391.29
IUPAC Name(2R)-5-amino-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-4-oxopentanoic acid;(2S)-2-[[(1R)-5-[[(2S)-2-[[2-[4-[(2R)-5-[[4-[4,10-bis(carboxymethyl)-7-(1,3-dicarboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-2-carboxy-4-oxopentyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[[4-[7-(1-carboxy-4-oxopentan-3-yl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-oxopentanoic acid;bis(carbon dioxide);4-[7-[4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
SMILESCC(=O)CN1CCN(C(CCC(=O)O)C(C)=O)CCN(CC(=O)OC(C)(C)C)CCN(C(CCC(=O)NCC(=O)CC(Cc2ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C)cc2)C(=O)O)C(=O)OC(C)(C)C)CC1.CC(=O)CN1CCN(C(CCC(=O)O)C(C)=O)CCN(CC(=O)OC(C)(C)C)CCN(C(CCC(=O)O)C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C[C@H](CC(=O)CN)C(=O)O)cc1)C(C)(C)C)C(=O)OC(C)(C)C.O=C=O.O=C=O.O=CO[C@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C[C@H](CC(=O)CNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(C(CCC(=O)O)C(=O)O)CCN(CC(=O)O)CC2)C(=O)O)cc1)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C78H123N9O20.C57H79N9O24.C46H69N5O11.C32H56N4O10.2CO2/c1-52(88)49-84-37-41-86(61(53(2)89)32-34-66(93)94)42-39-85(50-68(96)105-76(9,10)11)40-44-87(43-38-84)62(72(101)107-78(15,16)17)31-33-64(91)80-48-57(90)47-56(70(98)99)45-55-26-28-58(29-27-55)103-51-65(92)81-60(46-54-23-19-18-20-24-54)69(97)79-36-22-21-25-63(74(3,4)5)83-73(102)82-59(71(100)106-77(12,13)14)30-35-67(95)104-75(6,7)8;67-35-90-47(62-57(88)61-41(54(82)83)13-17-48(71)72)8-4-5-19-58-52(79)42(29-36-6-2-1-3-7-36)60-46(70)34-89-40-11-9-37(10-12-40)28-38(53(80)81)30-39(68)31-59-45(69)16-14-43(55(84)85)65-24-20-63(32-50(75)76)22-26-66(44(56(86)87)15-18-49(73)74)27-23-64(21-25-65)33-51(77)78;1-44(2,3)37(51-43(59)50-35(42(58)62-46(7,8)9)22-23-39(54)61-45(4,5)6)17-13-14-24-48-40(55)36(26-30-15-11-10-12-16-30)49-38(53)29-60-34-20-18-31(19-21-34)25-32(41(56)57)27-33(52)28-47;1-23(37)21-33-13-17-35(25(24(2)38)9-11-27(39)40)18-15-34(22-29(43)45-31(3,4)5)16-20-36(19-14-33)26(10-12-28(41)42)30(44)46-32(6,7)8;2*2-1-3/h18-20,23-24,26-29,56,59-63H,21-22,25,30-51H2,1-17H3,(H,79,97)(H,80,91)(H,81,92)(H,93,94)(H,98,99)(H2,82,83,102);1-3,6-7,9-12,35,38,41-44,47H,4-5,8,13-34H2,(H,58,79)(H,59,69)(H,60,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H2,61,62,88);10-12,15-16,18-21,32,35-37H,13-14,17,22-29,47H2,1-9H3,(H,48,55)(H,49,53)(H,56,57)(H2,50,51,59);25-26H,9-22H2,1-8H3,(H,39,40)(H,41,42);;/t56?,59-,60-,61?,62?,63-;38-,41+,42+,43?,44?,47-;32-,35+,36+,37+;;;/m011.../s1
InChIKeyGVMCTLJFNBVWLE-SMLYPHJJSA-N
XLogP10.02
TPSA1358.15 Ų
H-Bond Donors28
H-Bond Acceptors69
Rotatable Bonds118
Heavy Atoms311
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004394.10
LogP ≤ 510.02
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1069

Analyze (2R)-5-amino-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-4-oxopentanoic acid;(2S)-2-[[(1R)-5-[[(2S)-2-[[2-[4-[(2R)-5-[[4-[4,10-bis(carboxymethyl)-7-(1,3-dicarboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-2-carboxy-4-oxopentyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[[4-[7-(1-carboxy-4-oxopentan-3-yl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-oxopentanoic acid;bis(carbon dioxide);4-[7-[4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid with MolForge

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Related Compounds

(2S)-2-[[(1S)-5-[6-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 171346062
ditert-butyl (2R,5S)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[(4-iodobenzoyl)amino]-4-oxooctanedioate
CID 165048706
5-[[2-[[(2S)-3-[4-[2-[[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]-1-[[2-(diphosphonomethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 155243764
2-[[6-[[2-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 155235911
3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2R)-2-[[(2R)-2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[[2-[[2-[[2-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid
CID 164792665
(2S)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 156517396
(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
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-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl 2-[[1-methoxy-6-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane
CID 160860100
3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[2-[[2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoic acid
CID 164792774
(2R)-6-amino-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxohexane-1-sulfonic acid;(2R)-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid
CID 158420982
(2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 155139279

Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-4-oxopentanoic acid;(2S)-2-[[(1R)-5-[[(2S)-2-[[2-[4-[(2R)-5-[[4-[4,10-bis(carboxymethyl)-7-(1,3-dicarboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-2-carboxy-4-oxopentyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[[4-[7-(1-carboxy-4-oxopentan-3-yl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-oxopentanoic acid;bis(carbon dioxide);4-[7-[4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid?
The IUPAC name of (2R)-5-amino-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-4-oxopentanoic acid;(2S)-2-[[(1R)-5-[[(2S)-2-[[2-[4-[(2R)-5-[[4-[4,10-bis(carboxymethyl)-7-(1,3-dicarboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-2-carboxy-4-oxopentyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[[4-[7-(1-carboxy-4-oxopentan-3-yl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-oxopentanoic acid;bis(carbon dioxide);4-[7-[4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid (CID 164990926) is (2R)-5-amino-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-4-oxopentanoic acid;(2S)-2-[[(1R)-5-[[(2S)-2-[[2-[4-[(2R)-5-[[4-[4,10-bis(carboxymethyl)-7-(1,3-dicarboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-2-carboxy-4-oxopentyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[[4-[7-(1-carboxy-4-oxopentan-3-yl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-oxopentanoic acid;bis(carbon dioxide);4-[7-[4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid.
What is the SMILES notation for (2R)-5-amino-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-4-oxopentanoic acid;(2S)-2-[[(1R)-5-[[(2S)-2-[[2-[4-[(2R)-5-[[4-[4,10-bis(carboxymethyl)-7-(1,3-dicarboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-2-carboxy-4-oxopentyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[[4-[7-(1-carboxy-4-oxopentan-3-yl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-oxopentanoic acid;bis(carbon dioxide);4-[7-[4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid?
The canonical SMILES for (2R)-5-amino-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-4-oxopentanoic acid;(2S)-2-[[(1R)-5-[[(2S)-2-[[2-[4-[(2R)-5-[[4-[4,10-bis(carboxymethyl)-7-(1,3-dicarboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-2-carboxy-4-oxopentyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[[4-[7-(1-carboxy-4-oxopentan-3-yl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-oxopentanoic acid;bis(carbon dioxide);4-[7-[4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid is CC(=O)CN1CCN(C(CCC(=O)O)C(C)=O)CCN(CC(=O)OC(C)(C)C)CCN(C(CCC(=O)NCC(=O)CC(Cc2ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C)cc2)C(=O)O)C(=O)OC(C)(C)C)CC1.CC(=O)CN1CCN(C(CCC(=O)O)C(C)=O)CCN(CC(=O)OC(C)(C)C)CCN(C(CCC(=O)O)C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C[C@H](CC(=O)CN)C(=O)O)cc1)C(C)(C)C)C(=O)OC(C)(C)C.O=C=O.O=C=O.O=CO[C@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C[C@H](CC(=O)CNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(C(CCC(=O)O)C(=O)O)CCN(CC(=O)O)CC2)C(=O)O)cc1)NC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-5-amino-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-4-oxopentanoic acid;(2S)-2-[[(1R)-5-[[(2S)-2-[[2-[4-[(2R)-5-[[4-[4,10-bis(carboxymethyl)-7-(1,3-dicarboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-2-carboxy-4-oxopentyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[[4-[7-(1-carboxy-4-oxopentan-3-yl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-oxopentanoic acid;bis(carbon dioxide);4-[7-[4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid?
The InChIKey is GVMCTLJFNBVWLE-SMLYPHJJSA-N. The full InChI is InChI=1S/C78H123N9O20.C57H79N9O24.C46H69N5O11.C32H56N4O10.2CO2/c1-52(88)49-84-37-41-86(61(53(2)89)32-34-66(93)94)42-39-85(50-68(96)105-76(9,10)11)40-44-87(43-38-84)62(72(101)107-78(15,16)17)31-33-64(91)80-48-57(90)47-56(70(98)99)45-55-26-28-58(29-27-55)103-51-65(92)81-60(46-54-23-19-18-20-24-54)69(97)79-36-22-21-25-63(74(3,4)5)83-73(102)82-59(71(100)106-77(12,13)14)30-35-67(95)104-75(6,7)8;67-35-90-47(62-57(88)61-41(54(82)83)13-17-48(71)72)8-4-5-19-58-52(79)42(29-36-6-2-1-3-7-36)60-46(70)34-89-40-11-9-37(10-12-40)28-38(53(80)81)30-39(68)31-59-45(69)16-14-43(55(84)85)65-24-20-63(32-50(75)76)22-26-66(44(56(86)87)15-18-49(73)74)27-23-64(21-25-65)33-51(77)78;1-44(2,3)37(51-43(59)50-35(42(58)62-46(7,8)9)22-23-39(54)61-45(4,5)6)17-13-14-24-48-40(55)36(26-30-15-11-10-12-16-30)49-38(53)29-60-34-20-18-31(19-21-34)25-32(41(56)57)27-33(52)28-47;1-23(37)21-33-13-17-35(25(24(2)38)9-11-27(39)40)18-15-34(22-29(43)45-31(3,4)5)16-20-36(19-14-33)26(10-12-28(41)42)30(44)46-32(6,7)8;2*2-1-3/h18-20,23-24,26-29,56,59-63H,21-22,25,30-51H2,1-17H3,(H,79,97)(H,80,91)(H,81,92)(H,93,94)(H,98,99)(H2,82,83,102);1-3,6-7,9-12,35,38,41-44,47H,4-5,8,13-34H2,(H,58,79)(H,59,69)(H,60,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H2,61,62,88);10-12,15-16,18-21,32,35-37H,13-14,17,22-29,47H2,1-9H3,(H,48,55)(H,49,53)(H,56,57)(H2,50,51,59);25-26H,9-22H2,1-8H3,(H,39,40)(H,41,42);;/t56?,59-,60-,61?,62?,63-;38-,41+,42+,43?,44?,47-;32-,35+,36+,37+;;;/m011.../s1.
What are the key properties of (2R)-5-amino-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-4-oxopentanoic acid;(2S)-2-[[(1R)-5-[[(2S)-2-[[2-[4-[(2R)-5-[[4-[4,10-bis(carboxymethyl)-7-(1,3-dicarboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-2-carboxy-4-oxopentyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[[4-[7-(1-carboxy-4-oxopentan-3-yl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-oxopentanoic acid;bis(carbon dioxide);4-[7-[4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid?
(2R)-5-amino-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-4-oxopentanoic acid;(2S)-2-[[(1R)-5-[[(2S)-2-[[2-[4-[(2R)-5-[[4-[4,10-bis(carboxymethyl)-7-(1,3-dicarboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-2-carboxy-4-oxopentyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[[4-[7-(1-carboxy-4-oxopentan-3-yl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-oxopentanoic acid;bis(carbon dioxide);4-[7-[4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid has a molecular weight of 4394.10 g/mol, XLogP of 10.02, 118 rotatable bonds, 28 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-amino-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-4-oxopentanoic acid;(2S)-2-[[(1R)-5-[[(2S)-2-[[2-[4-[(2R)-5-[[4-[4,10-bis(carboxymethyl)-7-(1,3-dicarboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-2-carboxy-4-oxopentyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[[4-[7-(1-carboxy-4-oxopentan-3-yl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-oxopentanoic acid;bis(carbon dioxide);4-[7-[4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid is sourced from PubChem (CID 164990926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).