3-[(9R,12S,18S,21S,24R,30S,33S,36R,39S,42S,45S,51S,54S,57S,60R)-9-acetamido-60-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-benzyl-57-butyl-45-(carboxymethyl)-12-(2,2-dimethylpropyl)-33,54-bis[(4-hydroxyphenyl)methyl]-42-methyl-4,10,13,19,22,25,31,34,37,40,43,46,52,55,58,65,68-heptadecaoxo-24-[4-(pent-4-ynoylamino)butyl]-7,62,70-trithia-1,3,11,14,20,23,26,32,35,38,41,44,47,53,56,59,66-heptadecazahexacyclo[34.31.4.13,66.014,18.026,30.047,51]doheptacontan-21-yl]propanoic acid

C103H143N21O27S3 — CID 168842734

About 3-[(9R,12S,18S,21S,24R,30S,33S,36R,39S,42S,45S,51S,54S,57S,60R)-9-acetamido-60-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-benzyl-57-butyl-45-(carboxymethyl)-12-(2,2-dimethylpropyl)-33,54-bis[(4-hydroxyphenyl)methyl]-42-methyl-4,10,13,19,22,25,31,34,37,40,43,46,52,55,58,65,68-heptadecaoxo-24-[4-(pent-4-ynoylamino)butyl]-7,62,70-trithia-1,3,11,14,20,23,26,32,35,38,41,44,47,53,56,59,66-heptadecazahexacyclo[34.31.4.13,66.014,18.026,30.047,51]doheptacontan-21-yl]propanoic acid

3-[(9R,12S,18S,21S,24R,30S,33S,36R,39S,42S,45S,51S,54S,57S,60R)-9-acetamido-60-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-benzyl-57-butyl-45-(carboxymethyl)-12-(2,2-dimethylpropyl)-33,54-bis[(4-hydroxyphenyl)methyl]-42-methyl-4,10,13,19,22,25,31,34,37,40,43,46,52,55,58,65,68-heptadecaoxo-24-[4-(pent-4-ynoylamino)butyl]-7,62,70-trithia-1,3,11,14,20,23,26,32,35,38,41,44,47,53,56,59,66-heptadecazahexacyclo[34.31.4.13,66.014,18.026,30.047,51]doheptacontan-21-yl]propanoic acid (PubChem CID 168842734) has the molecular formula C103H143N21O27S3 and a molecular weight of 2203.60 g/mol. Its IUPAC name is 3-[(9R,12S,18S,21S,24R,30S,33S,36R,39S,42S,45S,51S,54S,57S,60R)-9-acetamido-60-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-benzyl-57-butyl-45-(carboxymethyl)-12-(2,2-dimethylpropyl)-33,54-bis[(4-hydroxyphenyl)methyl]-42-methyl-4,10,13,19,22,25,31,34,37,40,43,46,52,55,58,65,68-heptadecaoxo-24-[4-(pent-4-ynoylamino)butyl]-7,62,70-trithia-1,3,11,14,20,23,26,32,35,38,41,44,47,53,56,59,66-heptadecazahexacyclo[34.31.4.13,66.014,18.026,30.047,51]doheptacontan-21-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(9R,12S,18S,21S,24R,30S,33S,36R,39S,42S,45S,51S,54S,57S,60R)-9-acetamido-60-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-benzyl-57-butyl-45-(carboxymethyl)-12-(2,2-dimethylpropyl)-33,54-bis[(4-hydroxyphenyl)methyl]-42-methyl-4,10,13,19,22,25,31,34,37,40,43,46,52,55,58,65,68-heptadecaoxo-24-[4-(pent-4-ynoylamino)butyl]-7,62,70-trithia-1,3,11,14,20,23,26,32,35,38,41,44,47,53,56,59,66-heptadecazahexacyclo[34.31.4.13,66.014,18.026,30.047,51]doheptacontan-21-yl]propanoic acid
• PubChem CID: 168842734
• Molecular Formula: C103H143N21O27S3
• Molecular Weight: 2203.60 g/mol
• Exact Mass: 2201.96
• IUPAC Name: 3-[(9R,12S,18S,21S,24R,30S,33S,36R,39S,42S,45S,51S,54S,57S,60R)-9-acetamido-60-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-benzyl-57-butyl-45-(carboxymethyl)-12-(2,2-dimethylpropyl)-33,54-bis[(4-hydroxyphenyl)methyl]-42-methyl-4,10,13,19,22,25,31,34,37,40,43,46,52,55,58,65,68-heptadecaoxo-24-[4-(pent-4-ynoylamino)butyl]-7,62,70-trithia-1,3,11,14,20,23,26,32,35,38,41,44,47,53,56,59,66-heptadecazahexacyclo[34.31.4.13,66.014,18.026,30.047,51]doheptacontan-21-yl]propanoic acid
• SMILES: C#CCCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](NC(C)=O)CSCCC(=O)N2CN3CN(C2)C(=O)CSC[C@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCC)C(=O)N[C@@H](C(=O)N[C@H](C)C(N)=O)CSCCC3=O
• InChI: InChI=1S/C103H143N21O27S3/c1-9-11-23-67-89(138)117-76(94(143)106-59(3)87(104)136)53-153-46-40-83(130)120-56-119-57-121(58-120)84(131)55-154-54-77(96(145)112-70(47-62-21-14-13-15-22-62)91(140)107-60(4)88(137)115-73(50-86(134)135)101(150)123-43-19-27-80(123)99(148)113-71(92(141)109-67)48-63-29-33-65(126)34-30-63)118-93(142)72(49-64-31-35-66(127)36-32-64)114-98(147)79-26-18-42-122(79)100(149)69(24-16-17-41-105-81(128)28-12-10-2)111-90(139)68(37-38-85(132)133)110-97(146)78-25-20-44-124(78)102(151)74(51-103(6,7)8)116-95(144)75(108-61(5)125)52-152-45-39-82(119)129/h2,13-15,21-22,29-36,59-60,67-80,126-127H,9,11-12,16-20,23-28,37-58H2,1,3-8H3,(H2,104,136)(H,105,128)(H,106,143)(H,107,140)(H,108,125)(H,109,141)(H,110,146)(H,111,139)(H,112,145)(H,113,148)(H,114,147)(H,115,137)(H,116,144)(H,117,138)(H,118,142)(H,132,133)(H,134,135)/t59-,60+,67-,68+,69+,70+,71-,72-,73-,74+,75+,76-,77+,78+,79-,80+/m1/s1
• InChIKey: WOGBFYGLGKDPIB-PTJIIBJNSA-N
• XLogP: -2.01
• TPSA: 687.41 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2203.60
LogP ≤ 5	-2.01
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(9R,12S,18S,21S,24R,30S,33S,36R,39S,42S,45S,51S,54S,57S,60R)-9-acetamido-60-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-benzyl-57-butyl-45-(carboxymethyl)-12-(2,2-dimethylpropyl)-33,54-bis[(4-hydroxyphenyl)methyl]-42-methyl-4,10,13,19,22,25,31,34,37,40,43,46,52,55,58,65,68-heptadecaoxo-24-[4-(pent-4-ynoylamino)butyl]-7,62,70-trithia-1,3,11,14,20,23,26,32,35,38,41,44,47,53,56,59,66-heptadecazahexacyclo[34.31.4.13,66.014,18.026,30.047,51]doheptacontan-21-yl]propanoic acid?

The IUPAC name of 3-[(9R,12S,18S,21S,24R,30S,33S,36R,39S,42S,45S,51S,54S,57S,60R)-9-acetamido-60-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-benzyl-57-butyl-45-(carboxymethyl)-12-(2,2-dimethylpropyl)-33,54-bis[(4-hydroxyphenyl)methyl]-42-methyl-4,10,13,19,22,25,31,34,37,40,43,46,52,55,58,65,68-heptadecaoxo-24-[4-(pent-4-ynoylamino)butyl]-7,62,70-trithia-1,3,11,14,20,23,26,32,35,38,41,44,47,53,56,59,66-heptadecazahexacyclo[34.31.4.13,66.014,18.026,30.047,51]doheptacontan-21-yl]propanoic acid (CID 168842734) is 3-[(9R,12S,18S,21S,24R,30S,33S,36R,39S,42S,45S,51S,54S,57S,60R)-9-acetamido-60-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-benzyl-57-butyl-45-(carboxymethyl)-12-(2,2-dimethylpropyl)-33,54-bis[(4-hydroxyphenyl)methyl]-42-methyl-4,10,13,19,22,25,31,34,37,40,43,46,52,55,58,65,68-heptadecaoxo-24-[4-(pent-4-ynoylamino)butyl]-7,62,70-trithia-1,3,11,14,20,23,26,32,35,38,41,44,47,53,56,59,66-heptadecazahexacyclo[34.31.4.13,66.014,18.026,30.047,51]doheptacontan-21-yl]propanoic acid.

What is the SMILES notation for 3-[(9R,12S,18S,21S,24R,30S,33S,36R,39S,42S,45S,51S,54S,57S,60R)-9-acetamido-60-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-benzyl-57-butyl-45-(carboxymethyl)-12-(2,2-dimethylpropyl)-33,54-bis[(4-hydroxyphenyl)methyl]-42-methyl-4,10,13,19,22,25,31,34,37,40,43,46,52,55,58,65,68-heptadecaoxo-24-[4-(pent-4-ynoylamino)butyl]-7,62,70-trithia-1,3,11,14,20,23,26,32,35,38,41,44,47,53,56,59,66-heptadecazahexacyclo[34.31.4.13,66.014,18.026,30.047,51]doheptacontan-21-yl]propanoic acid?

The canonical SMILES for 3-[(9R,12S,18S,21S,24R,30S,33S,36R,39S,42S,45S,51S,54S,57S,60R)-9-acetamido-60-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-benzyl-57-butyl-45-(carboxymethyl)-12-(2,2-dimethylpropyl)-33,54-bis[(4-hydroxyphenyl)methyl]-42-methyl-4,10,13,19,22,25,31,34,37,40,43,46,52,55,58,65,68-heptadecaoxo-24-[4-(pent-4-ynoylamino)butyl]-7,62,70-trithia-1,3,11,14,20,23,26,32,35,38,41,44,47,53,56,59,66-heptadecazahexacyclo[34.31.4.13,66.014,18.026,30.047,51]doheptacontan-21-yl]propanoic acid is C#CCCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](NC(C)=O)CSCCC(=O)N2CN3CN(C2)C(=O)CSC[C@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCC)C(=O)N[C@@H](C(=O)N[C@H](C)C(N)=O)CSCCC3=O.

What is the InChIKey of 3-[(9R,12S,18S,21S,24R,30S,33S,36R,39S,42S,45S,51S,54S,57S,60R)-9-acetamido-60-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-benzyl-57-butyl-45-(carboxymethyl)-12-(2,2-dimethylpropyl)-33,54-bis[(4-hydroxyphenyl)methyl]-42-methyl-4,10,13,19,22,25,31,34,37,40,43,46,52,55,58,65,68-heptadecaoxo-24-[4-(pent-4-ynoylamino)butyl]-7,62,70-trithia-1,3,11,14,20,23,26,32,35,38,41,44,47,53,56,59,66-heptadecazahexacyclo[34.31.4.13,66.014,18.026,30.047,51]doheptacontan-21-yl]propanoic acid?

The InChIKey is WOGBFYGLGKDPIB-PTJIIBJNSA-N. The full InChI is InChI=1S/C103H143N21O27S3/c1-9-11-23-67-89(138)117-76(94(143)106-59(3)87(104)136)53-153-46-40-83(130)120-56-119-57-121(58-120)84(131)55-154-54-77(96(145)112-70(47-62-21-14-13-15-22-62)91(140)107-60(4)88(137)115-73(50-86(134)135)101(150)123-43-19-27-80(123)99(148)113-71(92(141)109-67)48-63-29-33-65(126)34-30-63)118-93(142)72(49-64-31-35-66(127)36-32-64)114-98(147)79-26-18-42-122(79)100(149)69(24-16-17-41-105-81(128)28-12-10-2)111-90(139)68(37-38-85(132)133)110-97(146)78-25-20-44-124(78)102(151)74(51-103(6,7)8)116-95(144)75(108-61(5)125)52-152-45-39-82(119)129/h2,13-15,21-22,29-36,59-60,67-80,126-127H,9,11-12,16-20,23-28,37-58H2,1,3-8H3,(H2,104,136)(H,105,128)(H,106,143)(H,107,140)(H,108,125)(H,109,141)(H,110,146)(H,111,139)(H,112,145)(H,113,148)(H,114,147)(H,115,137)(H,116,144)(H,117,138)(H,118,142)(H,132,133)(H,134,135)/t59-,60+,67-,68+,69+,70+,71-,72-,73-,74+,75+,76-,77+,78+,79-,80+/m1/s1.

What are the key properties of 3-[(9R,12S,18S,21S,24R,30S,33S,36R,39S,42S,45S,51S,54S,57S,60R)-9-acetamido-60-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-benzyl-57-butyl-45-(carboxymethyl)-12-(2,2-dimethylpropyl)-33,54-bis[(4-hydroxyphenyl)methyl]-42-methyl-4,10,13,19,22,25,31,34,37,40,43,46,52,55,58,65,68-heptadecaoxo-24-[4-(pent-4-ynoylamino)butyl]-7,62,70-trithia-1,3,11,14,20,23,26,32,35,38,41,44,47,53,56,59,66-heptadecazahexacyclo[34.31.4.13,66.014,18.026,30.047,51]doheptacontan-21-yl]propanoic acid?

3-[(9R,12S,18S,21S,24R,30S,33S,36R,39S,42S,45S,51S,54S,57S,60R)-9-acetamido-60-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-benzyl-57-butyl-45-(carboxymethyl)-12-(2,2-dimethylpropyl)-33,54-bis[(4-hydroxyphenyl)methyl]-42-methyl-4,10,13,19,22,25,31,34,37,40,43,46,52,55,58,65,68-heptadecaoxo-24-[4-(pent-4-ynoylamino)butyl]-7,62,70-trithia-1,3,11,14,20,23,26,32,35,38,41,44,47,53,56,59,66-heptadecazahexacyclo[34.31.4.13,66.014,18.026,30.047,51]doheptacontan-21-yl]propanoic acid has a molecular weight of 2203.60 g/mol, XLogP of -2.01, 26 rotatable bonds, 19 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9R,12S,18S,21S,24R,30S,33S,36R,39S,42S,45S,51S,54S,57S,60R)-9-acetamido-60-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-39-benzyl-57-butyl-45-(carboxymethyl)-12-(2,2-dimethylpropyl)-33,54-bis[(4-hydroxyphenyl)methyl]-42-methyl-4,10,13,19,22,25,31,34,37,40,43,46,52,55,58,65,68-heptadecaoxo-24-[4-(pent-4-ynoylamino)butyl]-7,62,70-trithia-1,3,11,14,20,23,26,32,35,38,41,44,47,53,56,59,66-heptadecazahexacyclo[34.31.4.13,66.014,18.026,30.047,51]doheptacontan-21-yl]propanoic acid is sourced from PubChem (CID 168842734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).