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

C33H49N9O6 — CID 162529580

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

ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate (PubChem CID 162529580) has the molecular formula C33H49N9O6 and a molecular weight of 667.81 g/mol. Its IUPAC name is ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
• PubChem CID: 162529580
• Molecular Formula: C33H49N9O6
• Molecular Weight: 667.81 g/mol
• Exact Mass: 667.38
• IUPAC Name: ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
• SMILES: CCOC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C33H49N9O6/c1-2-48-33(47)39-18-10-9-16-25(28(35)43)40-31(46)27(21-23-14-7-4-8-15-23)42-30(45)26(17-11-19-38-32(36)37)41-29(44)24(34)20-22-12-5-3-6-13-22/h3-8,12-15,24-27H,2,9-11,16-21,34H2,1H3,(H2,35,43)(H,39,47)(H,40,46)(H,41,44)(H,42,45)(H4,36,37,38)/t24-,25-,26+,27-/m0/s1
• InChIKey: SKSXOXGSVWELAB-NFGXINMFSA-N
• XLogP: -0.29
• TPSA: 259.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.81
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?

The IUPAC name of ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate (CID 162529580) is ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate.

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

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

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

The InChIKey is SKSXOXGSVWELAB-NFGXINMFSA-N. The full InChI is InChI=1S/C33H49N9O6/c1-2-48-33(47)39-18-10-9-16-25(28(35)43)40-31(46)27(21-23-14-7-4-8-15-23)42-30(45)26(17-11-19-38-32(36)37)41-29(44)24(34)20-22-12-5-3-6-13-22/h3-8,12-15,24-27H,2,9-11,16-21,34H2,1H3,(H2,35,43)(H,39,47)(H,40,46)(H,41,44)(H,42,45)(H4,36,37,38)/t24-,25-,26+,27-/m0/s1.

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

ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate has a molecular weight of 667.81 g/mol, XLogP of -0.29, 21 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 162529580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).