(2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid

C59H80N10O16S2 — CID 118634053

About (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid

(2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid (PubChem CID 118634053) has the molecular formula C59H80N10O16S2 and a molecular weight of 1249.48 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid
• PubChem CID: 118634053
• Molecular Formula: C59H80N10O16S2
• Molecular Weight: 1249.48 g/mol
• Exact Mass: 1248.52
• IUPAC Name: (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
• InChI: InChI=1S/C59H80N10O16S2/c1-32(70)46-54(79)66-45(53(78)69-47(33(2)71)55(80)81)31-87-86-30-44(65-50(75)42(26-34-16-10-9-11-17-34)67-57(83)85-59(6,7)8)52(77)63-41(27-35-21-23-37(72)24-22-35)49(74)64-43(28-36-29-61-39-19-13-12-18-38(36)39)51(76)62-40(48(73)68-46)20-14-15-25-60-56(82)84-58(3,4)5/h9-13,16-19,21-24,29,32-33,40-47,61,70-72H,14-15,20,25-28,30-31H2,1-8H3,(H,60,82)(H,62,76)(H,63,77)(H,64,74)(H,65,75)(H,66,79)(H,67,83)(H,68,73)(H,69,78)(H,80,81)/t32-,33-,40+,41+,42-,43-,44+,45+,46+,47+/m1/s1
• InChIKey: FJJMIHUAXKWVNY-NNNIFUGJSA-N
• XLogP: 2.12
• TPSA: 394.14 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.48
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid?

The IUPAC name of (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid (CID 118634053) is (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid.

What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid?

The canonical SMILES for (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid is C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O.

What is the InChIKey of (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid?

The InChIKey is FJJMIHUAXKWVNY-NNNIFUGJSA-N. The full InChI is InChI=1S/C59H80N10O16S2/c1-32(70)46-54(79)66-45(53(78)69-47(33(2)71)55(80)81)31-87-86-30-44(65-50(75)42(26-34-16-10-9-11-17-34)67-57(83)85-59(6,7)8)52(77)63-41(27-35-21-23-37(72)24-22-35)49(74)64-43(28-36-29-61-39-19-13-12-18-38(36)39)51(76)62-40(48(73)68-46)20-14-15-25-60-56(82)84-58(3,4)5/h9-13,16-19,21-24,29,32-33,40-47,61,70-72H,14-15,20,25-28,30-31H2,1-8H3,(H,60,82)(H,62,76)(H,63,77)(H,64,74)(H,65,75)(H,66,79)(H,67,83)(H,68,73)(H,69,78)(H,80,81)/t32-,33-,40+,41+,42-,43-,44+,45+,46+,47+/m1/s1.

What are the key properties of (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid?

(2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid has a molecular weight of 1249.48 g/mol, XLogP of 2.12, 19 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-hydroxy-2-[[(4R,7S,10S,13R,16S,19R)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-19-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 118634053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).