(2S,3R)-2-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-34-amino-16-(2-carboxyethyl)-6-hydroxy-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-9,12,15,18,21,24,27,30,33-nonaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid

C65H92N16O16S2 — CID 137455449

About (2S,3R)-2-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-34-amino-16-(2-carboxyethyl)-6-hydroxy-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-9,12,15,18,21,24,27,30,33-nonaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-34-amino-16-(2-carboxyethyl)-6-hydroxy-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-9,12,15,18,21,24,27,30,33-nonaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 137455449) has the molecular formula C65H92N16O16S2 and a molecular weight of 1417.68 g/mol. Its IUPAC name is (2S,3R)-2-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-34-amino-16-(2-carboxyethyl)-6-hydroxy-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-9,12,15,18,21,24,27,30,33-nonaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-34-amino-16-(2-carboxyethyl)-6-hydroxy-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-9,12,15,18,21,24,27,30,33-nonaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 137455449
• Molecular Formula: C65H92N16O16S2
• Molecular Weight: 1417.68 g/mol
• Exact Mass: 1416.63
• IUPAC Name: (2S,3R)-2-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-34-amino-16-(2-carboxyethyl)-6-hydroxy-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-9,12,15,18,21,24,27,30,33-nonaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C65H92N16O16S2/c1-31(2)19-45-57(88)70-27-51(83)73-44(17-18-52(84)85)58(89)76-46(20-32(3)4)62(93)80-53(33(5)6)64(95)78-48(22-37-25-69-43-16-12-10-14-40(37)43)60(91)79-50(63(94)81-54(35(8)82)65(96)97)29-99-98-28-41(66)56(87)72-34(7)55(86)74-47(21-36-24-68-42-15-11-9-13-39(36)42)59(90)77-49(61(92)75-45)23-38-26-67-30-71-38/h9-16,24-26,30-35,41,44-50,53-54,60,68-69,79,82,91H,17-23,27-29,66H2,1-8H3,(H,67,71)(H,70,88)(H,72,87)(H,73,83)(H,74,86)(H,75,92)(H,76,89)(H,77,90)(H,78,95)(H,80,93)(H,81,94)(H,84,85)(H,96,97)/t34-,35+,41-,44-,45-,46-,47-,48-,49-,50-,53-,54-,60?/m0/s1
• InChIKey: BZVYWYKQHLQAOT-LUKZTNTHSA-N
• XLogP: -1.02
• TPSA: 504.37 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1417.68
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-34-amino-16-(2-carboxyethyl)-6-hydroxy-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-9,12,15,18,21,24,27,30,33-nonaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of (2S,3R)-2-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-34-amino-16-(2-carboxyethyl)-6-hydroxy-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-9,12,15,18,21,24,27,30,33-nonaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid (CID 137455449) is (2S,3R)-2-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-34-amino-16-(2-carboxyethyl)-6-hydroxy-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-9,12,15,18,21,24,27,30,33-nonaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S,3R)-2-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-34-amino-16-(2-carboxyethyl)-6-hydroxy-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-9,12,15,18,21,24,27,30,33-nonaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S,3R)-2-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-34-amino-16-(2-carboxyethyl)-6-hydroxy-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-9,12,15,18,21,24,27,30,33-nonaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid is CC(C)C[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of (2S,3R)-2-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-34-amino-16-(2-carboxyethyl)-6-hydroxy-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-9,12,15,18,21,24,27,30,33-nonaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid?

The InChIKey is BZVYWYKQHLQAOT-LUKZTNTHSA-N. The full InChI is InChI=1S/C65H92N16O16S2/c1-31(2)19-45-57(88)70-27-51(83)73-44(17-18-52(84)85)58(89)76-46(20-32(3)4)62(93)80-53(33(5)6)64(95)78-48(22-37-25-69-43-16-12-10-14-40(37)43)60(91)79-50(63(94)81-54(35(8)82)65(96)97)29-99-98-28-41(66)56(87)72-34(7)55(86)74-47(21-36-24-68-42-15-11-9-13-39(36)42)59(90)77-49(61(92)75-45)23-38-26-67-30-71-38/h9-16,24-26,30-35,41,44-50,53-54,60,68-69,79,82,91H,17-23,27-29,66H2,1-8H3,(H,67,71)(H,70,88)(H,72,87)(H,73,83)(H,74,86)(H,75,92)(H,76,89)(H,77,90)(H,78,95)(H,80,93)(H,81,94)(H,84,85)(H,96,97)/t34-,35+,41-,44-,45-,46-,47-,48-,49-,50-,53-,54-,60?/m0/s1.

What are the key properties of (2S,3R)-2-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-34-amino-16-(2-carboxyethyl)-6-hydroxy-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-9,12,15,18,21,24,27,30,33-nonaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid?

(2S,3R)-2-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-34-amino-16-(2-carboxyethyl)-6-hydroxy-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-9,12,15,18,21,24,27,30,33-nonaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 1417.68 g/mol, XLogP of -1.02, 18 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-34-amino-16-(2-carboxyethyl)-6-hydroxy-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-9,12,15,18,21,24,27,30,33-nonaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 137455449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).