(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-oxobutanoic acid

C50H62N8O9 — CID 10056643

About (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-oxobutanoic acid

(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-oxobutanoic acid (PubChem CID 10056643) has the molecular formula C50H62N8O9 and a molecular weight of 919.09 g/mol. Its IUPAC name is (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-oxobutanoic acid.

Molecular Properties

• Compound Name: (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-oxobutanoic acid
• PubChem CID: 10056643
• Molecular Formula: C50H62N8O9
• Molecular Weight: 919.09 g/mol
• Exact Mass: 918.46
• IUPAC Name: (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-oxobutanoic acid
• 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)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C50H62N8O9/c1-30-12-6-8-16-37(30)56-48(65)52-19-11-10-18-39(45(62)55-41(25-43(59)60)47(64)58(2)42(44(51)61)23-31-13-4-3-5-14-31)54-46(63)40(24-35-29-53-38-17-9-7-15-36(35)38)57-49(66)67-50-26-32-20-33(27-50)22-34(21-32)28-50/h3-9,12-17,29,32-34,39-42,53H,10-11,18-28H2,1-2H3,(H2,51,61)(H,54,63)(H,55,62)(H,57,66)(H,59,60)(H2,52,56,65)/t32?,33?,34?,39-,40-,41-,42-,50?/m0/s1
• InChIKey: JSFFLLDJEBKEEG-PMCGTUGOSA-N
• XLogP: 5.07
• TPSA: 254.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.09
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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-oxobutanoic acid?

The IUPAC name of (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-oxobutanoic acid (CID 10056643) is (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-oxobutanoic acid.

What is the SMILES notation for (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-oxobutanoic acid?

The canonical SMILES for (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-oxobutanoic acid 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)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (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-oxobutanoic acid?

The InChIKey is JSFFLLDJEBKEEG-PMCGTUGOSA-N. The full InChI is InChI=1S/C50H62N8O9/c1-30-12-6-8-16-37(30)56-48(65)52-19-11-10-18-39(45(62)55-41(25-43(59)60)47(64)58(2)42(44(51)61)23-31-13-4-3-5-14-31)54-46(63)40(24-35-29-53-38-17-9-7-15-36(35)38)57-49(66)67-50-26-32-20-33(27-50)22-34(21-32)28-50/h3-9,12-17,29,32-34,39-42,53H,10-11,18-28H2,1-2H3,(H2,51,61)(H,54,63)(H,55,62)(H,57,66)(H,59,60)(H2,52,56,65)/t32?,33?,34?,39-,40-,41-,42-,50?/m0/s1.

What are the key properties of (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-oxobutanoic acid?

(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-oxobutanoic acid has a molecular weight of 919.09 g/mol, XLogP of 5.07, 21 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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-oxobutanoic acid is sourced from PubChem (CID 10056643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).