3-[(9R,12S,15S,18S,21S,24S,27S,30R,33S,36S,42S,45S,48S,51R)-51-[[(2S)-2-acetamidopropanoyl]amino]-18-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-27-benzyl-48-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-21-(carboxymethyl)-15,33-bis[(4-hydroxyphenyl)methyl]-24-methyl-4,11,14,17,20,23,26,29,32,35,38,41,44,47,50,56,59-heptadecaoxo-9-[[(2S)-3-oxobutan-2-yl]carbamoyl]-7,53,61-trithia-1,3,10,13,16,19,22,25,28,31,34,37,40,43,46,49,57-heptadecazatricyclo[28.28.4.13,57]trihexacontan-42-yl]propanoic acid

C98H140N22O30S3 — CID 170003041

About 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33S,36S,42S,45S,48S,51R)-51-[[(2S)-2-acetamidopropanoyl]amino]-18-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-27-benzyl-48-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-21-(carboxymethyl)-15,33-bis[(4-hydroxyphenyl)methyl]-24-methyl-4,11,14,17,20,23,26,29,32,35,38,41,44,47,50,56,59-heptadecaoxo-9-[[(2S)-3-oxobutan-2-yl]carbamoyl]-7,53,61-trithia-1,3,10,13,16,19,22,25,28,31,34,37,40,43,46,49,57-heptadecazatricyclo[28.28.4.13,57]trihexacontan-42-yl]propanoic acid

3-[(9R,12S,15S,18S,21S,24S,27S,30R,33S,36S,42S,45S,48S,51R)-51-[[(2S)-2-acetamidopropanoyl]amino]-18-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-27-benzyl-48-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-21-(carboxymethyl)-15,33-bis[(4-hydroxyphenyl)methyl]-24-methyl-4,11,14,17,20,23,26,29,32,35,38,41,44,47,50,56,59-heptadecaoxo-9-[[(2S)-3-oxobutan-2-yl]carbamoyl]-7,53,61-trithia-1,3,10,13,16,19,22,25,28,31,34,37,40,43,46,49,57-heptadecazatricyclo[28.28.4.13,57]trihexacontan-42-yl]propanoic acid (PubChem CID 170003041) has the molecular formula C98H140N22O30S3 and a molecular weight of 2202.52 g/mol. Its IUPAC name is 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33S,36S,42S,45S,48S,51R)-51-[[(2S)-2-acetamidopropanoyl]amino]-18-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-27-benzyl-48-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-21-(carboxymethyl)-15,33-bis[(4-hydroxyphenyl)methyl]-24-methyl-4,11,14,17,20,23,26,29,32,35,38,41,44,47,50,56,59-heptadecaoxo-9-[[(2S)-3-oxobutan-2-yl]carbamoyl]-7,53,61-trithia-1,3,10,13,16,19,22,25,28,31,34,37,40,43,46,49,57-heptadecazatricyclo[28.28.4.13,57]trihexacontan-42-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33S,36S,42S,45S,48S,51R)-51-[[(2S)-2-acetamidopropanoyl]amino]-18-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-27-benzyl-48-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-21-(carboxymethyl)-15,33-bis[(4-hydroxyphenyl)methyl]-24-methyl-4,11,14,17,20,23,26,29,32,35,38,41,44,47,50,56,59-heptadecaoxo-9-[[(2S)-3-oxobutan-2-yl]carbamoyl]-7,53,61-trithia-1,3,10,13,16,19,22,25,28,31,34,37,40,43,46,49,57-heptadecazatricyclo[28.28.4.13,57]trihexacontan-42-yl]propanoic acid
• PubChem CID: 170003041
• Molecular Formula: C98H140N22O30S3
• Molecular Weight: 2202.52 g/mol
• Exact Mass: 2200.93
• IUPAC Name: 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33S,36S,42S,45S,48S,51R)-51-[[(2S)-2-acetamidopropanoyl]amino]-18-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-27-benzyl-48-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-21-(carboxymethyl)-15,33-bis[(4-hydroxyphenyl)methyl]-24-methyl-4,11,14,17,20,23,26,29,32,35,38,41,44,47,50,56,59-heptadecaoxo-9-[[(2S)-3-oxobutan-2-yl]carbamoyl]-7,53,61-trithia-1,3,10,13,16,19,22,25,28,31,34,37,40,43,46,49,57-heptadecazatricyclo[28.28.4.13,57]trihexacontan-42-yl]propanoic acid
• SMILES: CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(C)=O)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
• InChI: InChI=1S/C98H140N22O30S3/c1-9-11-19-63-88(140)115-72(95(147)103-53(4)56(7)121)45-151-38-35-77(127)118-49-119-51-120(50-118)79(129)48-153-47-74(96(148)113-68(40-58-17-13-12-14-18-58)91(143)104-55(6)85(137)110-71(43-82(134)135)94(146)107-64(20-15-16-37-99)87(139)111-69(92(144)106-63)41-59-21-25-61(123)26-22-59)116-93(145)70(42-60-23-27-62(124)28-24-60)112-89(141)66(29-32-75(100)125)105-76(126)44-101-86(138)65(30-33-80(130)131)108-90(142)67(31-34-81(132)133)109-98(150)83(52(3)10-2)117-97(149)73(46-152-39-36-78(119)128)114-84(136)54(5)102-57(8)122/h12-14,17-18,21-28,52-55,63-74,83,123-124H,9-11,15-16,19-20,29-51,99H2,1-8H3,(H2,100,125)(H,101,138)(H,102,122)(H,103,147)(H,104,143)(H,105,126)(H,106,144)(H,107,146)(H,108,142)(H,109,150)(H,110,137)(H,111,139)(H,112,141)(H,113,148)(H,114,136)(H,115,140)(H,116,145)(H,117,149)(H,130,131)(H,132,133)(H,134,135)/t52-,53-,54-,55-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,83-/m0/s1
• InChIKey: FBKWVPRIUDFSRQ-DLKCMVQWSA-N
• XLogP: -5.12
• TPSA: 794.17 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 31
• Rotatable Bonds: 32
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2202.52
LogP ≤ 5	-5.12
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33S,36S,42S,45S,48S,51R)-51-[[(2S)-2-acetamidopropanoyl]amino]-18-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-27-benzyl-48-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-21-(carboxymethyl)-15,33-bis[(4-hydroxyphenyl)methyl]-24-methyl-4,11,14,17,20,23,26,29,32,35,38,41,44,47,50,56,59-heptadecaoxo-9-[[(2S)-3-oxobutan-2-yl]carbamoyl]-7,53,61-trithia-1,3,10,13,16,19,22,25,28,31,34,37,40,43,46,49,57-heptadecazatricyclo[28.28.4.13,57]trihexacontan-42-yl]propanoic acid?

The IUPAC name of 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33S,36S,42S,45S,48S,51R)-51-[[(2S)-2-acetamidopropanoyl]amino]-18-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-27-benzyl-48-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-21-(carboxymethyl)-15,33-bis[(4-hydroxyphenyl)methyl]-24-methyl-4,11,14,17,20,23,26,29,32,35,38,41,44,47,50,56,59-heptadecaoxo-9-[[(2S)-3-oxobutan-2-yl]carbamoyl]-7,53,61-trithia-1,3,10,13,16,19,22,25,28,31,34,37,40,43,46,49,57-heptadecazatricyclo[28.28.4.13,57]trihexacontan-42-yl]propanoic acid (CID 170003041) is 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33S,36S,42S,45S,48S,51R)-51-[[(2S)-2-acetamidopropanoyl]amino]-18-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-27-benzyl-48-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-21-(carboxymethyl)-15,33-bis[(4-hydroxyphenyl)methyl]-24-methyl-4,11,14,17,20,23,26,29,32,35,38,41,44,47,50,56,59-heptadecaoxo-9-[[(2S)-3-oxobutan-2-yl]carbamoyl]-7,53,61-trithia-1,3,10,13,16,19,22,25,28,31,34,37,40,43,46,49,57-heptadecazatricyclo[28.28.4.13,57]trihexacontan-42-yl]propanoic acid.

What is the SMILES notation for 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33S,36S,42S,45S,48S,51R)-51-[[(2S)-2-acetamidopropanoyl]amino]-18-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-27-benzyl-48-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-21-(carboxymethyl)-15,33-bis[(4-hydroxyphenyl)methyl]-24-methyl-4,11,14,17,20,23,26,29,32,35,38,41,44,47,50,56,59-heptadecaoxo-9-[[(2S)-3-oxobutan-2-yl]carbamoyl]-7,53,61-trithia-1,3,10,13,16,19,22,25,28,31,34,37,40,43,46,49,57-heptadecazatricyclo[28.28.4.13,57]trihexacontan-42-yl]propanoic acid?

The canonical SMILES for 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33S,36S,42S,45S,48S,51R)-51-[[(2S)-2-acetamidopropanoyl]amino]-18-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-27-benzyl-48-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-21-(carboxymethyl)-15,33-bis[(4-hydroxyphenyl)methyl]-24-methyl-4,11,14,17,20,23,26,29,32,35,38,41,44,47,50,56,59-heptadecaoxo-9-[[(2S)-3-oxobutan-2-yl]carbamoyl]-7,53,61-trithia-1,3,10,13,16,19,22,25,28,31,34,37,40,43,46,49,57-heptadecazatricyclo[28.28.4.13,57]trihexacontan-42-yl]propanoic acid is CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(C)=O)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2.

What is the InChIKey of 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33S,36S,42S,45S,48S,51R)-51-[[(2S)-2-acetamidopropanoyl]amino]-18-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-27-benzyl-48-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-21-(carboxymethyl)-15,33-bis[(4-hydroxyphenyl)methyl]-24-methyl-4,11,14,17,20,23,26,29,32,35,38,41,44,47,50,56,59-heptadecaoxo-9-[[(2S)-3-oxobutan-2-yl]carbamoyl]-7,53,61-trithia-1,3,10,13,16,19,22,25,28,31,34,37,40,43,46,49,57-heptadecazatricyclo[28.28.4.13,57]trihexacontan-42-yl]propanoic acid?

The InChIKey is FBKWVPRIUDFSRQ-DLKCMVQWSA-N. The full InChI is InChI=1S/C98H140N22O30S3/c1-9-11-19-63-88(140)115-72(95(147)103-53(4)56(7)121)45-151-38-35-77(127)118-49-119-51-120(50-118)79(129)48-153-47-74(96(148)113-68(40-58-17-13-12-14-18-58)91(143)104-55(6)85(137)110-71(43-82(134)135)94(146)107-64(20-15-16-37-99)87(139)111-69(92(144)106-63)41-59-21-25-61(123)26-22-59)116-93(145)70(42-60-23-27-62(124)28-24-60)112-89(141)66(29-32-75(100)125)105-76(126)44-101-86(138)65(30-33-80(130)131)108-90(142)67(31-34-81(132)133)109-98(150)83(52(3)10-2)117-97(149)73(46-152-39-36-78(119)128)114-84(136)54(5)102-57(8)122/h12-14,17-18,21-28,52-55,63-74,83,123-124H,9-11,15-16,19-20,29-51,99H2,1-8H3,(H2,100,125)(H,101,138)(H,102,122)(H,103,147)(H,104,143)(H,105,126)(H,106,144)(H,107,146)(H,108,142)(H,109,150)(H,110,137)(H,111,139)(H,112,141)(H,113,148)(H,114,136)(H,115,140)(H,116,145)(H,117,149)(H,130,131)(H,132,133)(H,134,135)/t52-,53-,54-,55-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,83-/m0/s1.

What are the key properties of 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33S,36S,42S,45S,48S,51R)-51-[[(2S)-2-acetamidopropanoyl]amino]-18-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-27-benzyl-48-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-21-(carboxymethyl)-15,33-bis[(4-hydroxyphenyl)methyl]-24-methyl-4,11,14,17,20,23,26,29,32,35,38,41,44,47,50,56,59-heptadecaoxo-9-[[(2S)-3-oxobutan-2-yl]carbamoyl]-7,53,61-trithia-1,3,10,13,16,19,22,25,28,31,34,37,40,43,46,49,57-heptadecazatricyclo[28.28.4.13,57]trihexacontan-42-yl]propanoic acid?

3-[(9R,12S,15S,18S,21S,24S,27S,30R,33S,36S,42S,45S,48S,51R)-51-[[(2S)-2-acetamidopropanoyl]amino]-18-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-27-benzyl-48-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-21-(carboxymethyl)-15,33-bis[(4-hydroxyphenyl)methyl]-24-methyl-4,11,14,17,20,23,26,29,32,35,38,41,44,47,50,56,59-heptadecaoxo-9-[[(2S)-3-oxobutan-2-yl]carbamoyl]-7,53,61-trithia-1,3,10,13,16,19,22,25,28,31,34,37,40,43,46,49,57-heptadecazatricyclo[28.28.4.13,57]trihexacontan-42-yl]propanoic acid has a molecular weight of 2202.52 g/mol, XLogP of -5.12, 32 rotatable bonds, 24 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33S,36S,42S,45S,48S,51R)-51-[[(2S)-2-acetamidopropanoyl]amino]-18-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-27-benzyl-48-[(2S)-butan-2-yl]-12-butyl-45-(2-carboxyethyl)-21-(carboxymethyl)-15,33-bis[(4-hydroxyphenyl)methyl]-24-methyl-4,11,14,17,20,23,26,29,32,35,38,41,44,47,50,56,59-heptadecaoxo-9-[[(2S)-3-oxobutan-2-yl]carbamoyl]-7,53,61-trithia-1,3,10,13,16,19,22,25,28,31,34,37,40,43,46,49,57-heptadecazatricyclo[28.28.4.13,57]trihexacontan-42-yl]propanoic acid is sourced from PubChem (CID 170003041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).