(4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15S,21R,24S,27S,30S,33S)-15-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-6-(4-aminobutyl)-24-benzyl-9-[3-(diaminomethylideneamino)propyl]-27-(hydroxymethyl)-30-methyl-3-(4-methylpentyl)-12-(2-methylpropyl)-2,5,8,11,14,23,26,29,32-nonaoxo-18,19-dithia-1,4,7,10,13,22,25,28,31-nonazabicyclo[31.3.0]hexatriacontane-21-carbonyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid

C91H149N23O21S3 — CID 118714481

About (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15S,21R,24S,27S,30S,33S)-15-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-6-(4-aminobutyl)-24-benzyl-9-[3-(diaminomethylideneamino)propyl]-27-(hydroxymethyl)-30-methyl-3-(4-methylpentyl)-12-(2-methylpropyl)-2,5,8,11,14,23,26,29,32-nonaoxo-18,19-dithia-1,4,7,10,13,22,25,28,31-nonazabicyclo[31.3.0]hexatriacontane-21-carbonyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid

(4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15S,21R,24S,27S,30S,33S)-15-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-6-(4-aminobutyl)-24-benzyl-9-[3-(diaminomethylideneamino)propyl]-27-(hydroxymethyl)-30-methyl-3-(4-methylpentyl)-12-(2-methylpropyl)-2,5,8,11,14,23,26,29,32-nonaoxo-18,19-dithia-1,4,7,10,13,22,25,28,31-nonazabicyclo[31.3.0]hexatriacontane-21-carbonyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 118714481) has the molecular formula C91H149N23O21S3 and a molecular weight of 1997.53 g/mol. Its IUPAC name is (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15S,21R,24S,27S,30S,33S)-15-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-6-(4-aminobutyl)-24-benzyl-9-[3-(diaminomethylideneamino)propyl]-27-(hydroxymethyl)-30-methyl-3-(4-methylpentyl)-12-(2-methylpropyl)-2,5,8,11,14,23,26,29,32-nonaoxo-18,19-dithia-1,4,7,10,13,22,25,28,31-nonazabicyclo[31.3.0]hexatriacontane-21-carbonyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15S,21R,24S,27S,30S,33S)-15-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-6-(4-aminobutyl)-24-benzyl-9-[3-(diaminomethylideneamino)propyl]-27-(hydroxymethyl)-30-methyl-3-(4-methylpentyl)-12-(2-methylpropyl)-2,5,8,11,14,23,26,29,32-nonaoxo-18,19-dithia-1,4,7,10,13,22,25,28,31-nonazabicyclo[31.3.0]hexatriacontane-21-carbonyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid
• PubChem CID: 118714481
• Molecular Formula: C91H149N23O21S3
• Molecular Weight: 1997.53 g/mol
• Exact Mass: 1996.05
• IUPAC Name: (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15S,21R,24S,27S,30S,33S)-15-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-6-(4-aminobutyl)-24-benzyl-9-[3-(diaminomethylideneamino)propyl]-27-(hydroxymethyl)-30-methyl-3-(4-methylpentyl)-12-(2-methylpropyl)-2,5,8,11,14,23,26,29,32-nonaoxo-18,19-dithia-1,4,7,10,13,22,25,28,31-nonazabicyclo[31.3.0]hexatriacontane-21-carbonyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H]1CCSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC1=O
• InChI: InChI=1S/C91H149N23O21S3/c1-51(2)23-17-28-63-87(132)111-41-19-30-68(111)84(129)98-54(7)75(120)109-66(49-115)82(127)108-65(48-56-24-11-10-12-25-56)81(126)110-67(83(128)106-62(27-14-16-39-93)88(133)114-44-22-33-71(114)89(134)112-42-20-31-69(112)85(130)100-57(74(94)119)34-35-72(117)118)50-138-137-46-37-61(103-78(123)60(36-45-136-9)104-86(131)70-32-21-43-113(70)90(135)73(53(5)6)99-55(8)116)79(124)107-64(47-52(3)4)80(125)102-59(29-18-40-97-91(95)96)76(121)101-58(77(122)105-63)26-13-15-38-92/h10-12,24-25,51-54,57-71,73,115H,13-23,26-50,92-93H2,1-9H3,(H2,94,119)(H,98,129)(H,99,116)(H,100,130)(H,101,121)(H,102,125)(H,103,123)(H,104,131)(H,105,122)(H,106,128)(H,107,124)(H,108,127)(H,109,120)(H,110,126)(H,117,118)(H4,95,96,97)/t54-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,73-/m0/s1
• InChIKey: RRBNTBZUGZSZPY-XZZAGPFISA-N
• XLogP: -2.74
• TPSA: 676.60 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 26
• Rotatable Bonds: 41
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1997.53
LogP ≤ 5	-2.74
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15S,21R,24S,27S,30S,33S)-15-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-6-(4-aminobutyl)-24-benzyl-9-[3-(diaminomethylideneamino)propyl]-27-(hydroxymethyl)-30-methyl-3-(4-methylpentyl)-12-(2-methylpropyl)-2,5,8,11,14,23,26,29,32-nonaoxo-18,19-dithia-1,4,7,10,13,22,25,28,31-nonazabicyclo[31.3.0]hexatriacontane-21-carbonyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15S,21R,24S,27S,30S,33S)-15-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-6-(4-aminobutyl)-24-benzyl-9-[3-(diaminomethylideneamino)propyl]-27-(hydroxymethyl)-30-methyl-3-(4-methylpentyl)-12-(2-methylpropyl)-2,5,8,11,14,23,26,29,32-nonaoxo-18,19-dithia-1,4,7,10,13,22,25,28,31-nonazabicyclo[31.3.0]hexatriacontane-21-carbonyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid (CID 118714481) is (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15S,21R,24S,27S,30S,33S)-15-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-6-(4-aminobutyl)-24-benzyl-9-[3-(diaminomethylideneamino)propyl]-27-(hydroxymethyl)-30-methyl-3-(4-methylpentyl)-12-(2-methylpropyl)-2,5,8,11,14,23,26,29,32-nonaoxo-18,19-dithia-1,4,7,10,13,22,25,28,31-nonazabicyclo[31.3.0]hexatriacontane-21-carbonyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15S,21R,24S,27S,30S,33S)-15-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-6-(4-aminobutyl)-24-benzyl-9-[3-(diaminomethylideneamino)propyl]-27-(hydroxymethyl)-30-methyl-3-(4-methylpentyl)-12-(2-methylpropyl)-2,5,8,11,14,23,26,29,32-nonaoxo-18,19-dithia-1,4,7,10,13,22,25,28,31-nonazabicyclo[31.3.0]hexatriacontane-21-carbonyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15S,21R,24S,27S,30S,33S)-15-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-6-(4-aminobutyl)-24-benzyl-9-[3-(diaminomethylideneamino)propyl]-27-(hydroxymethyl)-30-methyl-3-(4-methylpentyl)-12-(2-methylpropyl)-2,5,8,11,14,23,26,29,32-nonaoxo-18,19-dithia-1,4,7,10,13,22,25,28,31-nonazabicyclo[31.3.0]hexatriacontane-21-carbonyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid is CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H]1CCSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC1=O.

What is the InChIKey of (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15S,21R,24S,27S,30S,33S)-15-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-6-(4-aminobutyl)-24-benzyl-9-[3-(diaminomethylideneamino)propyl]-27-(hydroxymethyl)-30-methyl-3-(4-methylpentyl)-12-(2-methylpropyl)-2,5,8,11,14,23,26,29,32-nonaoxo-18,19-dithia-1,4,7,10,13,22,25,28,31-nonazabicyclo[31.3.0]hexatriacontane-21-carbonyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid?

The InChIKey is RRBNTBZUGZSZPY-XZZAGPFISA-N. The full InChI is InChI=1S/C91H149N23O21S3/c1-51(2)23-17-28-63-87(132)111-41-19-30-68(111)84(129)98-54(7)75(120)109-66(49-115)82(127)108-65(48-56-24-11-10-12-25-56)81(126)110-67(83(128)106-62(27-14-16-39-93)88(133)114-44-22-33-71(114)89(134)112-42-20-31-69(112)85(130)100-57(74(94)119)34-35-72(117)118)50-138-137-46-37-61(103-78(123)60(36-45-136-9)104-86(131)70-32-21-43-113(70)90(135)73(53(5)6)99-55(8)116)79(124)107-64(47-52(3)4)80(125)102-59(29-18-40-97-91(95)96)76(121)101-58(77(122)105-63)26-13-15-38-92/h10-12,24-25,51-54,57-71,73,115H,13-23,26-50,92-93H2,1-9H3,(H2,94,119)(H,98,129)(H,99,116)(H,100,130)(H,101,121)(H,102,125)(H,103,123)(H,104,131)(H,105,122)(H,106,128)(H,107,124)(H,108,127)(H,109,120)(H,110,126)(H,117,118)(H4,95,96,97)/t54-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,73-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15S,21R,24S,27S,30S,33S)-15-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-6-(4-aminobutyl)-24-benzyl-9-[3-(diaminomethylideneamino)propyl]-27-(hydroxymethyl)-30-methyl-3-(4-methylpentyl)-12-(2-methylpropyl)-2,5,8,11,14,23,26,29,32-nonaoxo-18,19-dithia-1,4,7,10,13,22,25,28,31-nonazabicyclo[31.3.0]hexatriacontane-21-carbonyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid?

(4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15S,21R,24S,27S,30S,33S)-15-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-6-(4-aminobutyl)-24-benzyl-9-[3-(diaminomethylideneamino)propyl]-27-(hydroxymethyl)-30-methyl-3-(4-methylpentyl)-12-(2-methylpropyl)-2,5,8,11,14,23,26,29,32-nonaoxo-18,19-dithia-1,4,7,10,13,22,25,28,31-nonazabicyclo[31.3.0]hexatriacontane-21-carbonyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 1997.53 g/mol, XLogP of -2.74, 41 rotatable bonds, 20 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15S,21R,24S,27S,30S,33S)-15-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-6-(4-aminobutyl)-24-benzyl-9-[3-(diaminomethylideneamino)propyl]-27-(hydroxymethyl)-30-methyl-3-(4-methylpentyl)-12-(2-methylpropyl)-2,5,8,11,14,23,26,29,32-nonaoxo-18,19-dithia-1,4,7,10,13,22,25,28,31-nonazabicyclo[31.3.0]hexatriacontane-21-carbonyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 118714481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).