(3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(5R,11S,17S,20S,23S,26S,29R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoic acid

C78H105N19O21S3 — CID 165376491

About (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(5R,11S,17S,20S,23S,26S,29R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(5R,11S,17S,20S,23S,26S,29R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoic acid (PubChem CID 165376491) has the molecular formula C78H105N19O21S3 and a molecular weight of 1741.01 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(5R,11S,17S,20S,23S,26S,29R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(5R,11S,17S,20S,23S,26S,29R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoic acid
• PubChem CID: 165376491
• Molecular Formula: C78H105N19O21S3
• Molecular Weight: 1741.01 g/mol
• Exact Mass: 1739.69
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(5R,11S,17S,20S,23S,26S,29R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CSCc2cccc(c2)CSC[C@H](NC(=O)[C@H](CCSC)NC(C)=O)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(N)=O
• InChI: InChI=1S/C78H105N19O21S3/c1-42(98)64-75(116)87-50(23-24-61(100)101)67(108)89-54(32-45-16-8-5-9-17-45)70(111)93-57(39-120-37-46-18-10-19-47(30-46)38-121-40-58(94-68(109)51(25-29-119-3)85-43(2)99)76(117)97-28-13-22-60(97)77(118)96-27-12-21-59(96)74(115)95-64)73(114)92-56(35-63(104)105)72(113)91-55(33-48-36-82-41-84-48)71(112)90-53(31-44-14-6-4-7-15-44)69(110)86-49(20-11-26-83-78(80)81)66(107)88-52(65(79)106)34-62(102)103/h4-10,14-19,30,36,41-42,49-60,64,98H,11-13,20-29,31-35,37-40H2,1-3H3,(H2,79,106)(H,82,84)(H,85,99)(H,86,110)(H,87,116)(H,88,107)(H,89,108)(H,90,112)(H,91,113)(H,92,114)(H,93,111)(H,94,109)(H,95,115)(H,100,101)(H,102,103)(H,104,105)(H4,80,81,83)/t42-,49+,50+,51+,52+,53-,54+,55+,56+,57+,58+,59+,60+,64+/m1/s1
• InChIKey: RYWFOVUMHVLYHH-ZXGLDSKRSA-N
• XLogP: -3.35
• TPSA: 626.52 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 23
• Rotatable Bonds: 35
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1741.01
LogP ≤ 5	-3.35
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(5R,11S,17S,20S,23S,26S,29R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(5R,11S,17S,20S,23S,26S,29R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoic acid (CID 165376491) is (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(5R,11S,17S,20S,23S,26S,29R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(5R,11S,17S,20S,23S,26S,29R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(5R,11S,17S,20S,23S,26S,29R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CSCc2cccc(c2)CSC[C@H](NC(=O)[C@H](CCSC)NC(C)=O)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(N)=O.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(5R,11S,17S,20S,23S,26S,29R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoic acid?

The InChIKey is RYWFOVUMHVLYHH-ZXGLDSKRSA-N. The full InChI is InChI=1S/C78H105N19O21S3/c1-42(98)64-75(116)87-50(23-24-61(100)101)67(108)89-54(32-45-16-8-5-9-17-45)70(111)93-57(39-120-37-46-18-10-19-47(30-46)38-121-40-58(94-68(109)51(25-29-119-3)85-43(2)99)76(117)97-28-13-22-60(97)77(118)96-27-12-21-59(96)74(115)95-64)73(114)92-56(35-63(104)105)72(113)91-55(33-48-36-82-41-84-48)71(112)90-53(31-44-14-6-4-7-15-44)69(110)86-49(20-11-26-83-78(80)81)66(107)88-52(65(79)106)34-62(102)103/h4-10,14-19,30,36,41-42,49-60,64,98H,11-13,20-29,31-35,37-40H2,1-3H3,(H2,79,106)(H,82,84)(H,85,99)(H,86,110)(H,87,116)(H,88,107)(H,89,108)(H,90,112)(H,91,113)(H,92,114)(H,93,111)(H,94,109)(H,95,115)(H,100,101)(H,102,103)(H,104,105)(H4,80,81,83)/t42-,49+,50+,51+,52+,53-,54+,55+,56+,57+,58+,59+,60+,64+/m1/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(5R,11S,17S,20S,23S,26S,29R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(5R,11S,17S,20S,23S,26S,29R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoic acid has a molecular weight of 1741.01 g/mol, XLogP of -3.35, 35 rotatable bonds, 20 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(5R,11S,17S,20S,23S,26S,29R)-5-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoic acid is sourced from PubChem (CID 165376491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).