benzyl N-[(5S)-6-[[(2S,3R)-1-[[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamate

C58H76N8O12S — CID 131713420

About benzyl N-[(5S)-6-[[(2S,3R)-1-[[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamate

benzyl N-[(5S)-6-[[(2S,3R)-1-[[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamate (PubChem CID 131713420) has the molecular formula C58H76N8O12S and a molecular weight of 1109.36 g/mol. Its IUPAC name is benzyl N-[(5S)-6-[[(2S,3R)-1-[[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(5S)-6-[[(2S,3R)-1-[[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamate
• PubChem CID: 131713420
• Molecular Formula: C58H76N8O12S
• Molecular Weight: 1109.36 g/mol
• Exact Mass: 1108.53
• IUPAC Name: benzyl N-[(5S)-6-[[(2S,3R)-1-[[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamate
• SMILES: Cc1ccc(CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@@H](C)O)C(=O)N[C@H](CO)[C@@H](C)O)cc1
• InChI: InChI=1S/C58H76N8O12S/c1-36-24-26-41(27-25-36)34-79-35-49(54(73)63-48(32-67)37(2)68)64-55(74)50(38(3)69)66-51(70)45(23-15-16-28-59-56(75)77-33-40-19-11-8-12-20-40)61-53(72)47(30-42-31-60-44-22-14-13-21-43(42)44)62-52(71)46(29-39-17-9-7-10-18-39)65-57(76)78-58(4,5)6/h7-14,17-22,24-27,31,37-38,45-50,60,67-69H,15-16,23,28-30,32-35H2,1-6H3,(H,59,75)(H,61,72)(H,62,71)(H,63,73)(H,64,74)(H,65,76)(H,66,70)/t37-,38-,45+,46+,47-,48-,49+,50+/m1/s1
• InChIKey: BUPVAIPPXBSBRA-UDTVWATGSA-N
• XLogP: 4.36
• TPSA: 298.64 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.36
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-6-[[(2S,3R)-1-[[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamate?

The IUPAC name of benzyl N-[(5S)-6-[[(2S,3R)-1-[[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamate (CID 131713420) is benzyl N-[(5S)-6-[[(2S,3R)-1-[[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for benzyl N-[(5S)-6-[[(2S,3R)-1-[[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for benzyl N-[(5S)-6-[[(2S,3R)-1-[[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamate is Cc1ccc(CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@@H](C)O)C(=O)N[C@H](CO)[C@@H](C)O)cc1.

What is the InChIKey of benzyl N-[(5S)-6-[[(2S,3R)-1-[[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamate?

The InChIKey is BUPVAIPPXBSBRA-UDTVWATGSA-N. The full InChI is InChI=1S/C58H76N8O12S/c1-36-24-26-41(27-25-36)34-79-35-49(54(73)63-48(32-67)37(2)68)64-55(74)50(38(3)69)66-51(70)45(23-15-16-28-59-56(75)77-33-40-19-11-8-12-20-40)61-53(72)47(30-42-31-60-44-22-14-13-21-43(42)44)62-52(71)46(29-39-17-9-7-10-18-39)65-57(76)78-58(4,5)6/h7-14,17-22,24-27,31,37-38,45-50,60,67-69H,15-16,23,28-30,32-35H2,1-6H3,(H,59,75)(H,61,72)(H,62,71)(H,63,73)(H,64,74)(H,65,76)(H,66,70)/t37-,38-,45+,46+,47-,48-,49+,50+/m1/s1.

What are the key properties of benzyl N-[(5S)-6-[[(2S,3R)-1-[[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamate?

benzyl N-[(5S)-6-[[(2S,3R)-1-[[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamate has a molecular weight of 1109.36 g/mol, XLogP of 4.36, 29 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(5S)-6-[[(2S,3R)-1-[[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 131713420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).