benzyl (3S)-3-[[(2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-oxobutanoate

C57H68N8O9 — CID 10396226

About benzyl (3S)-3-[[(2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-oxobutanoate

benzyl (3S)-3-[[(2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-oxobutanoate (PubChem CID 10396226) has the molecular formula C57H68N8O9 and a molecular weight of 1009.22 g/mol. Its IUPAC name is benzyl (3S)-3-[[(2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: benzyl (3S)-3-[[(2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-oxobutanoate
• PubChem CID: 10396226
• Molecular Formula: C57H68N8O9
• Molecular Weight: 1009.22 g/mol
• Exact Mass: 1008.51
• IUPAC Name: benzyl (3S)-3-[[(2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-oxobutanoate
• SMILES: Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C57H68N8O9/c1-36-15-9-11-21-44(36)63-55(71)59-24-14-13-23-46(52(68)62-48(30-50(66)73-35-38-18-7-4-8-19-38)54(70)65(2)49(51(58)67)28-37-16-5-3-6-17-37)61-53(69)47(29-42-34-60-45-22-12-10-20-43(42)45)64-56(72)74-57-31-39-25-40(32-57)27-41(26-39)33-57/h3-12,15-22,34,39-41,46-49,60H,13-14,23-33,35H2,1-2H3,(H2,58,67)(H,61,69)(H,62,68)(H,64,72)(H2,59,63,71)/t39?,40?,41?,46-,47-,48-,49-,57?/m0/s1
• InChIKey: IXTPIDZLFZZCLY-MAMRQQJQSA-N
• XLogP: 6.73
• TPSA: 243.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.22
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[[(2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-oxobutanoate?

The IUPAC name of benzyl (3S)-3-[[(2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-oxobutanoate (CID 10396226) is benzyl (3S)-3-[[(2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-oxobutanoate.

What is the SMILES notation for benzyl (3S)-3-[[(2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-oxobutanoate?

The canonical SMILES for benzyl (3S)-3-[[(2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-oxobutanoate is Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of benzyl (3S)-3-[[(2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-oxobutanoate?

The InChIKey is IXTPIDZLFZZCLY-MAMRQQJQSA-N. The full InChI is InChI=1S/C57H68N8O9/c1-36-15-9-11-21-44(36)63-55(71)59-24-14-13-23-46(52(68)62-48(30-50(66)73-35-38-18-7-4-8-19-38)54(70)65(2)49(51(58)67)28-37-16-5-3-6-17-37)61-53(69)47(29-42-34-60-45-22-12-10-20-43(42)45)64-56(72)74-57-31-39-25-40(32-57)27-41(26-39)33-57/h3-12,15-22,34,39-41,46-49,60H,13-14,23-33,35H2,1-2H3,(H2,58,67)(H,61,69)(H,62,68)(H,64,72)(H2,59,63,71)/t39?,40?,41?,46-,47-,48-,49-,57?/m0/s1.

What are the key properties of benzyl (3S)-3-[[(2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-oxobutanoate?

benzyl (3S)-3-[[(2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-oxobutanoate has a molecular weight of 1009.22 g/mol, XLogP of 6.73, 23 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-3-[[(2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-oxobutanoate is sourced from PubChem (CID 10396226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).