[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-2-oxobutyl]carbamate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate

C253H344N40O36 — CID 157309069

IUPAC[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-2-oxobutyl]carbamate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(C(=O)NCCCC(=O)OCc5ccc(CC(=O)C(CCCNC(N)=O)NC(=O)C(CC(=O)CCCCCCC(C)C)C(C)C)cc5)cc3)CC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)C(Cc4ccccc4)NC(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)CC(=O)C(NC(=O)CCCCCCC(C)C)C(C)C)cc4)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)C(Cc4ccccc4)NC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCCC(C)C)C(C)C)cc4)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)CNC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCCC(C)C)C(C)C)cc4)c3)cc2N=C(N)C1
InChIInChI=1S/C68H92N10O9.2C64H86N10O9.C57H80N10O9/c1-7-32-78(33-8-2)67(85)53-36-51-27-28-52(38-60(51)75-62(69)39-53)65(83)74-55-37-54-43-77(34-29-58(54)73-41-55)42-48-23-25-50(26-24-48)64(82)71-30-14-18-63(81)87-44-49-21-19-47(20-22-49)35-61(80)59(17-13-31-72-68(70)86)76-66(84)57(46(5)6)40-56(79)16-12-10-9-11-15-45(3)4;2*1-7-31-74(32-8-2)62(80)50-35-47-25-26-49(36-53(47)71-57(65)38-50)61(79)70-52-33-46(39-67-40-52)24-29-55(75)54(34-44-18-13-11-14-19-44)72-64(82)83-41-45-22-27-51(28-23-45)69-60(78)48(20-16-30-68-63(66)81)37-56(76)59(43(5)6)73-58(77)21-15-10-9-12-17-42(3)4;1-7-26-67(27-8-2)55(73)44-29-41-20-21-43(30-48(41)65-50(58)32-44)54(72)64-46-28-40(33-60-34-46)19-24-47(68)35-62-57(75)76-36-39-17-22-45(23-18-39)63-53(71)42(15-13-25-61-56(59)74)31-49(69)52(38(5)6)66-51(70)16-12-10-9-11-14-37(3)4/h19-28,36-38,41,45-46,57,59H,7-18,29-35,39-40,42-44H2,1-6H3,(H2,69,75)(H,71,82)(H,74,83)(H,76,84)(H3,70,72,86);2*11,13-14,18-19,22-23,25-28,33,35-36,39-40,42-43,48,54,59H,7-10,12,15-17,20-21,24,29-32,34,37-38,41H2,1-6H3,(H2,65,71)(H,69,78)(H,70,79)(H,72,82)(H,73,77)(H3,66,68,81);17-18,20-23,28-30,33-34,37-38,42,52H,7-16,19,24-27,31-32,35-36H2,1-6H3,(H2,58,65)(H,62,75)(H,63,71)(H,64,72)(H,66,70)(H3,59,61,74)/t;48-,54?,59+;;42-,52+/m.1.1/s1
InChIKeyBCVDRTQWDOCLKS-HKKPRKRDSA-N
MW4521.78 g/mol
LogP37.92
Rot. Bonds135

About [4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-2-oxobutyl]carbamate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate

[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-2-oxobutyl]carbamate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate (PubChem CID 157309069) has the molecular formula C253H344N40O36 and a molecular weight of 4521.78 g/mol. Its IUPAC name is [4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-2-oxobutyl]carbamate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate.

Molecular Properties

Compound Name[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-2-oxobutyl]carbamate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate
PubChem CID157309069
Molecular FormulaC253H344N40O36
Molecular Weight4521.78 g/mol
Exact Mass4518.63
IUPAC Name[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-2-oxobutyl]carbamate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(C(=O)NCCCC(=O)OCc5ccc(CC(=O)C(CCCNC(N)=O)NC(=O)C(CC(=O)CCCCCCC(C)C)C(C)C)cc5)cc3)CC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)C(Cc4ccccc4)NC(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)CC(=O)C(NC(=O)CCCCCCC(C)C)C(C)C)cc4)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)C(Cc4ccccc4)NC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCCC(C)C)C(C)C)cc4)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)CNC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCCC(C)C)C(C)C)cc4)c3)cc2N=C(N)C1
InChIInChI=1S/C68H92N10O9.2C64H86N10O9.C57H80N10O9/c1-7-32-78(33-8-2)67(85)53-36-51-27-28-52(38-60(51)75-62(69)39-53)65(83)74-55-37-54-43-77(34-29-58(54)73-41-55)42-48-23-25-50(26-24-48)64(82)71-30-14-18-63(81)87-44-49-21-19-47(20-22-49)35-61(80)59(17-13-31-72-68(70)86)76-66(84)57(46(5)6)40-56(79)16-12-10-9-11-15-45(3)4;2*1-7-31-74(32-8-2)62(80)50-35-47-25-26-49(36-53(47)71-57(65)38-50)61(79)70-52-33-46(39-67-40-52)24-29-55(75)54(34-44-18-13-11-14-19-44)72-64(82)83-41-45-22-27-51(28-23-45)69-60(78)48(20-16-30-68-63(66)81)37-56(76)59(43(5)6)73-58(77)21-15-10-9-12-17-42(3)4;1-7-26-67(27-8-2)55(73)44-29-41-20-21-43(30-48(41)65-50(58)32-44)54(72)64-46-28-40(33-60-34-46)19-24-47(68)35-62-57(75)76-36-39-17-22-45(23-18-39)63-53(71)42(15-13-25-61-56(59)74)31-49(69)52(38(5)6)66-51(70)16-12-10-9-11-14-37(3)4/h19-28,36-38,41,45-46,57,59H,7-18,29-35,39-40,42-44H2,1-6H3,(H2,69,75)(H,71,82)(H,74,83)(H,76,84)(H3,70,72,86);2*11,13-14,18-19,22-23,25-28,33,35-36,39-40,42-43,48,54,59H,7-10,12,15-17,20-21,24,29-32,34,37-38,41H2,1-6H3,(H2,65,71)(H,69,78)(H,70,79)(H,72,82)(H,73,77)(H3,66,68,81);17-18,20-23,28-30,33-34,37-38,42,52H,7-16,19,24-27,31-32,35-36H2,1-6H3,(H2,58,65)(H,62,75)(H,63,71)(H,64,72)(H,66,70)(H3,59,61,74)/t;48-,54?,59+;;42-,52+/m.1.1/s1
InChIKeyBCVDRTQWDOCLKS-HKKPRKRDSA-N
XLogP37.92
TPSA1137.09 Ų
H-Bond Donors27
H-Bond Acceptors49
Rotatable Bonds135
Heavy Atoms329
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004521.78
LogP ≤ 537.92
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1049

Analyze [4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-2-oxobutyl]carbamate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-2-oxobutyl]carbamate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate?
The IUPAC name of [4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-2-oxobutyl]carbamate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate (CID 157309069) is [4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-2-oxobutyl]carbamate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate.
What is the SMILES notation for [4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-2-oxobutyl]carbamate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate?
The canonical SMILES for [4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-2-oxobutyl]carbamate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(C(=O)NCCCC(=O)OCc5ccc(CC(=O)C(CCCNC(N)=O)NC(=O)C(CC(=O)CCCCCCC(C)C)C(C)C)cc5)cc3)CC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)C(Cc4ccccc4)NC(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)CC(=O)C(NC(=O)CCCCCCC(C)C)C(C)C)cc4)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)C(Cc4ccccc4)NC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCCC(C)C)C(C)C)cc4)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)CNC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCCC(C)C)C(C)C)cc4)c3)cc2N=C(N)C1.
What is the InChIKey of [4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-2-oxobutyl]carbamate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate?
The InChIKey is BCVDRTQWDOCLKS-HKKPRKRDSA-N. The full InChI is InChI=1S/C68H92N10O9.2C64H86N10O9.C57H80N10O9/c1-7-32-78(33-8-2)67(85)53-36-51-27-28-52(38-60(51)75-62(69)39-53)65(83)74-55-37-54-43-77(34-29-58(54)73-41-55)42-48-23-25-50(26-24-48)64(82)71-30-14-18-63(81)87-44-49-21-19-47(20-22-49)35-61(80)59(17-13-31-72-68(70)86)76-66(84)57(46(5)6)40-56(79)16-12-10-9-11-15-45(3)4;2*1-7-31-74(32-8-2)62(80)50-35-47-25-26-49(36-53(47)71-57(65)38-50)61(79)70-52-33-46(39-67-40-52)24-29-55(75)54(34-44-18-13-11-14-19-44)72-64(82)83-41-45-22-27-51(28-23-45)69-60(78)48(20-16-30-68-63(66)81)37-56(76)59(43(5)6)73-58(77)21-15-10-9-12-17-42(3)4;1-7-26-67(27-8-2)55(73)44-29-41-20-21-43(30-48(41)65-50(58)32-44)54(72)64-46-28-40(33-60-34-46)19-24-47(68)35-62-57(75)76-36-39-17-22-45(23-18-39)63-53(71)42(15-13-25-61-56(59)74)31-49(69)52(38(5)6)66-51(70)16-12-10-9-11-14-37(3)4/h19-28,36-38,41,45-46,57,59H,7-18,29-35,39-40,42-44H2,1-6H3,(H2,69,75)(H,71,82)(H,74,83)(H,76,84)(H3,70,72,86);2*11,13-14,18-19,22-23,25-28,33,35-36,39-40,42-43,48,54,59H,7-10,12,15-17,20-21,24,29-32,34,37-38,41H2,1-6H3,(H2,65,71)(H,69,78)(H,70,79)(H,72,82)(H,73,77)(H3,66,68,81);17-18,20-23,28-30,33-34,37-38,42,52H,7-16,19,24-27,31-32,35-36H2,1-6H3,(H2,58,65)(H,62,75)(H,63,71)(H,64,72)(H,66,70)(H3,59,61,74)/t;48-,54?,59+;;42-,52+/m.1.1/s1.
What are the key properties of [4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-2-oxobutyl]carbamate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate?
[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-2-oxobutyl]carbamate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate has a molecular weight of 4521.78 g/mol, XLogP of 37.92, 135 rotatable bonds, 27 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-2-oxobutyl]carbamate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate is sourced from PubChem (CID 157309069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).