(3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid

C71H76N4O9S2 — CID 91060545

About (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid

(3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid (PubChem CID 91060545) has the molecular formula C71H76N4O9S2 and a molecular weight of 1193.54 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid.

Molecular Properties

• Compound Name: (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid
• PubChem CID: 91060545
• Molecular Formula: C71H76N4O9S2
• Molecular Weight: 1193.54 g/mol
• Exact Mass: 1192.51
• IUPAC Name: (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid
• SMILES: CC(C)[C@@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)C[C@H](O)C=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)CC(=O)O
• InChI: InChI=1S/C71H76N4O9S2/c1-49(2)65(62(77)46-64(79)80)74-67(82)60(48-86-71(54-34-18-9-19-35-54,55-36-20-10-21-37-55)56-38-22-11-23-39-56)73-66(81)59(44-50-47-75(68(83)84-69(3,4)5)61-42-25-24-41-58(50)61)72-63(78)45-57(76)40-26-27-43-85-70(51-28-12-6-13-29-51,52-30-14-7-15-31-52)53-32-16-8-17-33-53/h6-26,28-42,47,49,57,59-60,62,65,76-77H,27,43-46,48H2,1-5H3,(H,72,78)(H,73,81)(H,74,82)(H,79,80)/t57-,59-,60-,62+,65-/m1/s1
• InChIKey: ZZYPTWXBPHEVIL-XJXLEOQLSA-N
• XLogP: 12.06
• TPSA: 196.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1193.54
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid?

The IUPAC name of (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid (CID 91060545) is (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid.

What is the SMILES notation for (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid?

The canonical SMILES for (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid is CC(C)[C@@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)C[C@H](O)C=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](O)CC(=O)O.

What is the InChIKey of (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid?

The InChIKey is ZZYPTWXBPHEVIL-XJXLEOQLSA-N. The full InChI is InChI=1S/C71H76N4O9S2/c1-49(2)65(62(77)46-64(79)80)74-67(82)60(48-86-71(54-34-18-9-19-35-54,55-36-20-10-21-37-55)56-38-22-11-23-39-56)73-66(81)59(44-50-47-75(68(83)84-69(3,4)5)61-42-25-24-41-58(50)61)72-63(78)45-57(76)40-26-27-43-85-70(51-28-12-6-13-29-51,52-30-14-7-15-31-52)53-32-16-8-17-33-53/h6-26,28-42,47,49,57,59-60,62,65,76-77H,27,43-46,48H2,1-5H3,(H,72,78)(H,73,81)(H,74,82)(H,79,80)/t57-,59-,60-,62+,65-/m1/s1.

What are the key properties of (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid?

(3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid has a molecular weight of 1193.54 g/mol, XLogP of 12.06, 27 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-hydroxy-4-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-5-methylhexanoic acid is sourced from PubChem (CID 91060545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).