benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate

C57H63N7O11 — CID 10701231

About benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate

benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate (PubChem CID 10701231) has the molecular formula C57H63N7O11 and a molecular weight of 1022.17 g/mol. Its IUPAC name is benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate
• PubChem CID: 10701231
• Molecular Formula: C57H63N7O11
• Molecular Weight: 1022.17 g/mol
• Exact Mass: 1021.46
• IUPAC Name: benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate
• SMILES: CCCC[C@@H](C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C57H63N7O11/c1-3-4-29-49(55(70)61-46(32-50(65)73-35-39-21-11-6-12-22-39)53(68)60-45(52(58)67)30-38-19-9-5-10-20-38)64(2)56(71)48(31-42-34-59-44-28-18-17-27-43(42)44)62-54(69)47(33-51(66)74-36-40-23-13-7-14-24-40)63-57(72)75-37-41-25-15-8-16-26-41/h5-28,34,45-49,59H,3-4,29-33,35-37H2,1-2H3,(H2,58,67)(H,60,68)(H,61,70)(H,62,69)(H,63,72)/t45-,46-,47-,48-,49-/m0/s1
• InChIKey: SCQYNTJYASBVSD-SAVBYNOOSA-N
• XLogP: 5.47
• TPSA: 257.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1022.17
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate (CID 10701231) is benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate.

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

The canonical SMILES for benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate is CCCC[C@@H](C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate?

The InChIKey is SCQYNTJYASBVSD-SAVBYNOOSA-N. The full InChI is InChI=1S/C57H63N7O11/c1-3-4-29-49(55(70)61-46(32-50(65)73-35-39-21-11-6-12-22-39)53(68)60-45(52(58)67)30-38-19-9-5-10-20-38)64(2)56(71)48(31-42-34-59-44-28-18-17-27-43(42)44)62-54(69)47(33-51(66)74-36-40-23-13-7-14-24-40)63-57(72)75-37-41-25-15-8-16-26-41/h5-28,34,45-49,59H,3-4,29-33,35-37H2,1-2H3,(H2,58,67)(H,60,68)(H,61,70)(H,62,69)(H,63,72)/t45-,46-,47-,48-,49-/m0/s1.

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

benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate has a molecular weight of 1022.17 g/mol, XLogP of 5.47, 27 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 10701231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).