(4S)-2-benzyl-5-[[(2S)-3-carboxy-1-[[(2S)-2-carboxy-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]-phenylmethoxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid

C56H60N6O13 — CID 87663912

About (4S)-2-benzyl-5-[[(2S)-3-carboxy-1-[[(2S)-2-carboxy-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]-phenylmethoxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid

(4S)-2-benzyl-5-[[(2S)-3-carboxy-1-[[(2S)-2-carboxy-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]-phenylmethoxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid (PubChem CID 87663912) has the molecular formula C56H60N6O13 and a molecular weight of 1025.12 g/mol. Its IUPAC name is (4S)-2-benzyl-5-[[(2S)-3-carboxy-1-[[(2S)-2-carboxy-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]-phenylmethoxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-2-benzyl-5-[[(2S)-3-carboxy-1-[[(2S)-2-carboxy-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]-phenylmethoxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 87663912
• Molecular Formula: C56H60N6O13
• Molecular Weight: 1025.12 g/mol
• Exact Mass: 1024.42
• IUPAC Name: (4S)-2-benzyl-5-[[(2S)-3-carboxy-1-[[(2S)-2-carboxy-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]-phenylmethoxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
• SMILES: NCCCC[C@H](N)C(=O)N[C@@H](CC(Cc1ccccc1)C(=O)O)C(=O)N[C@H](C(=O)N(C(=O)OCc1ccccc1)[C@@](Cc1c[nH]c2ccccc12)(C(=O)O)C(=O)OCc1ccccc1)C(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C56H60N6O13/c57-28-16-15-26-44(58)48(63)60-46(31-40(51(66)67)29-36-17-5-1-6-18-36)49(64)61-47(43(52(68)69)30-37-19-7-2-8-20-37)50(65)62(55(73)75-35-39-23-11-4-12-24-39)56(53(70)71,54(72)74-34-38-21-9-3-10-22-38)32-41-33-59-45-27-14-13-25-42(41)45/h1-14,17-25,27,33,40,43-44,46-47,59H,15-16,26,28-32,34-35,57-58H2,(H,60,63)(H,61,64)(H,66,67)(H,68,69)(H,70,71)/t40?,43?,44-,46-,47-,56-/m0/s1
• InChIKey: RHIGWAQOZAMPKI-GMSXJFHCSA-N
• XLogP: 5.15
• TPSA: 310.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1025.12
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-2-benzyl-5-[[(2S)-3-carboxy-1-[[(2S)-2-carboxy-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]-phenylmethoxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-2-benzyl-5-[[(2S)-3-carboxy-1-[[(2S)-2-carboxy-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]-phenylmethoxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid (CID 87663912) is (4S)-2-benzyl-5-[[(2S)-3-carboxy-1-[[(2S)-2-carboxy-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]-phenylmethoxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-2-benzyl-5-[[(2S)-3-carboxy-1-[[(2S)-2-carboxy-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]-phenylmethoxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-2-benzyl-5-[[(2S)-3-carboxy-1-[[(2S)-2-carboxy-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]-phenylmethoxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid is NCCCC[C@H](N)C(=O)N[C@@H](CC(Cc1ccccc1)C(=O)O)C(=O)N[C@H](C(=O)N(C(=O)OCc1ccccc1)[C@@](Cc1c[nH]c2ccccc12)(C(=O)O)C(=O)OCc1ccccc1)C(Cc1ccccc1)C(=O)O.

What is the InChIKey of (4S)-2-benzyl-5-[[(2S)-3-carboxy-1-[[(2S)-2-carboxy-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]-phenylmethoxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid?

The InChIKey is RHIGWAQOZAMPKI-GMSXJFHCSA-N. The full InChI is InChI=1S/C56H60N6O13/c57-28-16-15-26-44(58)48(63)60-46(31-40(51(66)67)29-36-17-5-1-6-18-36)49(64)61-47(43(52(68)69)30-37-19-7-2-8-20-37)50(65)62(55(73)75-35-39-23-11-4-12-24-39)56(53(70)71,54(72)74-34-38-21-9-3-10-22-38)32-41-33-59-45-27-14-13-25-42(41)45/h1-14,17-25,27,33,40,43-44,46-47,59H,15-16,26,28-32,34-35,57-58H2,(H,60,63)(H,61,64)(H,66,67)(H,68,69)(H,70,71)/t40?,43?,44-,46-,47-,56-/m0/s1.

What are the key properties of (4S)-2-benzyl-5-[[(2S)-3-carboxy-1-[[(2S)-2-carboxy-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]-phenylmethoxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid?

(4S)-2-benzyl-5-[[(2S)-3-carboxy-1-[[(2S)-2-carboxy-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]-phenylmethoxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1025.12 g/mol, XLogP of 5.15, 27 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-benzyl-5-[[(2S)-3-carboxy-1-[[(2S)-2-carboxy-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]-phenylmethoxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 87663912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).