ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate

C36H53N9O8 — CID 162529568

About ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate

ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate (PubChem CID 162529568) has the molecular formula C36H53N9O8 and a molecular weight of 739.88 g/mol. Its IUPAC name is ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
• PubChem CID: 162529568
• Molecular Formula: C36H53N9O8
• Molecular Weight: 739.88 g/mol
• Exact Mass: 739.40
• IUPAC Name: ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
• SMILES: CCOC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC/N=C(\N)NC(=O)OCC)NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C36H53N9O8/c1-3-52-35(50)41-20-12-11-18-27(30(38)46)42-33(49)29(23-25-16-9-6-10-17-25)44-32(48)28(19-13-21-40-34(39)45-36(51)53-4-2)43-31(47)26(37)22-24-14-7-5-8-15-24/h5-10,14-17,26-29H,3-4,11-13,18-23,37H2,1-2H3,(H2,38,46)(H,41,50)(H,42,49)(H,43,47)(H,44,48)(H3,39,40,45,51)/t26-,27-,28+,29-/m0/s1
• InChIKey: BUUZLMKPRTVCMB-FKWFRFQNSA-N
• XLogP: 0.50
• TPSA: 271.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.88
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?

The IUPAC name of ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate (CID 162529568) is ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate is CCOC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC/N=C(\N)NC(=O)OCC)NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O.

What is the InChIKey of ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?

The InChIKey is BUUZLMKPRTVCMB-FKWFRFQNSA-N. The full InChI is InChI=1S/C36H53N9O8/c1-3-52-35(50)41-20-12-11-18-27(30(38)46)42-33(49)29(23-25-16-9-6-10-17-25)44-32(48)28(19-13-21-40-34(39)45-36(51)53-4-2)43-31(47)26(37)22-24-14-7-5-8-15-24/h5-10,14-17,26-29H,3-4,11-13,18-23,37H2,1-2H3,(H2,38,46)(H,41,50)(H,42,49)(H,43,47)(H,44,48)(H3,39,40,45,51)/t26-,27-,28+,29-/m0/s1.

What are the key properties of ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?

ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate has a molecular weight of 739.88 g/mol, XLogP of 0.50, 22 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 162529568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).