(2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]hexanamide

C36H46N8O5 — CID 127040814

About (2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]hexanamide

(2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]hexanamide (PubChem CID 127040814) has the molecular formula C36H46N8O5 and a molecular weight of 670.82 g/mol. Its IUPAC name is (2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]hexanamide
• PubChem CID: 127040814
• Molecular Formula: C36H46N8O5
• Molecular Weight: 670.82 g/mol
• Exact Mass: 670.36
• IUPAC Name: (2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]hexanamide
• SMILES: NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C36H46N8O5/c37-22-8-7-14-30(35(48)44-32(33(38)46)27-17-19-28(20-18-27)49-24-26-12-5-2-6-13-26)43-34(47)29(15-9-23-41-36(39)40)42-31(45)21-16-25-10-3-1-4-11-25/h1-6,10-13,16-21,29-30,32H,7-9,14-15,22-24,37H2,(H2,38,46)(H,42,45)(H,43,47)(H,44,48)(H4,39,40,41)/b21-16+/t29-,30-,32+/m0/s1
• InChIKey: IVNZNGUXVFBSRE-GZKLGXJLSA-N
• XLogP: 1.77
• TPSA: 230.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.82
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]hexanamide (CID 127040814) is (2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]hexanamide is NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of (2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]hexanamide?

The InChIKey is IVNZNGUXVFBSRE-GZKLGXJLSA-N. The full InChI is InChI=1S/C36H46N8O5/c37-22-8-7-14-30(35(48)44-32(33(38)46)27-17-19-28(20-18-27)49-24-26-12-5-2-6-13-26)43-34(47)29(15-9-23-41-36(39)40)42-31(45)21-16-25-10-3-1-4-11-25/h1-6,10-13,16-21,29-30,32H,7-9,14-15,22-24,37H2,(H2,38,46)(H,42,45)(H,43,47)(H,44,48)(H4,39,40,41)/b21-16+/t29-,30-,32+/m0/s1.

What are the key properties of (2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]hexanamide?

(2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]hexanamide has a molecular weight of 670.82 g/mol, XLogP of 1.77, 20 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-N-[(1R)-2-amino-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoyl]amino]hexanamide is sourced from PubChem (CID 127040814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).