3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-amino-2-oxobutyl]-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid

C102H140N14O29S3 — CID 159769759

About 3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-amino-2-oxobutyl]-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid

3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-amino-2-oxobutyl]-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid (PubChem CID 159769759) has the molecular formula C102H140N14O29S3 and a molecular weight of 2122.51 g/mol. Its IUPAC name is 3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-amino-2-oxobutyl]-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-amino-2-oxobutyl]-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid
• PubChem CID: 159769759
• Molecular Formula: C102H140N14O29S3
• Molecular Weight: 2122.51 g/mol
• Exact Mass: 2120.91
• IUPAC Name: 3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-amino-2-oxobutyl]-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid
• SMILES: CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)CC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)CC(=O)[C@@H]2CSCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](CC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)CCC(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](Cc3ccc(O)cc3)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)CC1=O
• InChI: InChI=1S/C102H140N14O29S3/c1-7-9-16-73-82(123)48-70(100(143)107-60(6)95(105)138)51-147-38-35-89(130)114-54-113-55-115(56-114)90(131)53-148-52-76(83(124)44-65(39-61-14-11-10-12-15-61)97(140)106-59(5)80(121)46-68(49-93(136)137)102(145)116-36-13-17-77(116)84(125)45-67(98(141)109-73)41-63-20-25-72(118)26-21-63)111-99(142)66(40-62-18-23-71(117)24-19-62)43-81(122)75(27-30-86(104)127)108-87(128)31-29-78(119)74(28-33-92(134)135)110-96(139)64(22-32-91(132)133)42-85(126)94(57(3)8-2)112-101(144)69(47-79(120)58(4)103)50-146-37-34-88(113)129/h10-12,14-15,18-21,23-26,57-60,64-70,73-77,94,117-118H,7-9,13,16-17,22,27-56,103H2,1-6H3,(H2,104,127)(H2,105,138)(H,106,140)(H,107,143)(H,108,128)(H,109,141)(H,110,139)(H,111,142)(H,112,144)(H,132,133)(H,134,135)(H,136,137)/t57-,58-,59-,60-,64+,65+,66+,67+,68-,69-,70-,73-,74-,75-,76-,77-,94-/m0/s1
• InChIKey: JXDUSNQDSNUGQH-HRKMJZIOSA-N
• XLogP: 2.84
• TPSA: 686.06 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 30
• Rotatable Bonds: 28
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2122.51
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-amino-2-oxobutyl]-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid?

The IUPAC name of 3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-amino-2-oxobutyl]-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid (CID 159769759) is 3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-amino-2-oxobutyl]-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid.

What is the SMILES notation for 3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-amino-2-oxobutyl]-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid?

The canonical SMILES for 3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-amino-2-oxobutyl]-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid is CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)CC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)CC(=O)[C@@H]2CSCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](CC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)CCC(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](Cc3ccc(O)cc3)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)CC1=O.

What is the InChIKey of 3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-amino-2-oxobutyl]-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid?

The InChIKey is JXDUSNQDSNUGQH-HRKMJZIOSA-N. The full InChI is InChI=1S/C102H140N14O29S3/c1-7-9-16-73-82(123)48-70(100(143)107-60(6)95(105)138)51-147-38-35-89(130)114-54-113-55-115(56-114)90(131)53-148-52-76(83(124)44-65(39-61-14-11-10-12-15-61)97(140)106-59(5)80(121)46-68(49-93(136)137)102(145)116-36-13-17-77(116)84(125)45-67(98(141)109-73)41-63-20-25-72(118)26-21-63)111-99(142)66(40-62-18-23-71(117)24-19-62)43-81(122)75(27-30-86(104)127)108-87(128)31-29-78(119)74(28-33-92(134)135)110-96(139)64(22-32-91(132)133)42-85(126)94(57(3)8-2)112-101(144)69(47-79(120)58(4)103)50-146-37-34-88(113)129/h10-12,14-15,18-21,23-26,57-60,64-70,73-77,94,117-118H,7-9,13,16-17,22,27-56,103H2,1-6H3,(H2,104,127)(H2,105,138)(H,106,140)(H,107,143)(H,108,128)(H,109,141)(H,110,139)(H,111,142)(H,112,144)(H,132,133)(H,134,135)(H,136,137)/t57-,58-,59-,60-,64+,65+,66+,67+,68-,69-,70-,73-,74-,75-,76-,77-,94-/m0/s1.

What are the key properties of 3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-amino-2-oxobutyl]-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid?

3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-amino-2-oxobutyl]-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid has a molecular weight of 2122.51 g/mol, XLogP of 2.84, 28 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9R,12S,15R,18S,24S,27S,30R,33R,36R,39S,45S,48R,51S,54R)-54-[(3S)-3-amino-2-oxobutyl]-9-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-(3-amino-3-oxopropyl)-30-benzyl-51-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-24-(carboxymethyl)-15,36-bis[(4-hydroxyphenyl)methyl]-27-methyl-4,11,14,17,23,26,29,32,35,38,41,44,47,50,53,59,62-heptadecaoxo-7,56,64-trithia-1,3,13,22,28,34,40,46,52,60-decazatetracyclo[31.28.4.13,60.018,22]hexahexacontan-48-yl]propanoic acid is sourced from PubChem (CID 159769759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).