acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-naphthalen-1-ylethyl)amino]-2-oxoethyl]pentanamide

C33H45N7O6 — CID 14485188

About acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-naphthalen-1-ylethyl)amino]-2-oxoethyl]pentanamide

acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-naphthalen-1-ylethyl)amino]-2-oxoethyl]pentanamide (PubChem CID 14485188) has the molecular formula C33H45N7O6 and a molecular weight of 635.77 g/mol. Its IUPAC name is acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-naphthalen-1-ylethyl)amino]-2-oxoethyl]pentanamide.

Molecular Properties

• Compound Name: acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-naphthalen-1-ylethyl)amino]-2-oxoethyl]pentanamide
• PubChem CID: 14485188
• Molecular Formula: C33H45N7O6
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.34
• IUPAC Name: acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-naphthalen-1-ylethyl)amino]-2-oxoethyl]pentanamide
• SMILES: CC(=O)O.CCN(CCc1cccc2ccccc12)C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1
• InChI: InChI=1S/C31H41N7O4.C2H4O2/c1-2-38(18-16-23-9-5-8-22-7-3-4-10-25(22)23)28(40)20-36-30(42)27(11-6-17-35-31(33)34)37-29(41)26(32)19-21-12-14-24(39)15-13-21;1-2(3)4/h3-5,7-10,12-15,26-27,39H,2,6,11,16-20,32H2,1H3,(H,36,42)(H,37,41)(H4,33,34,35);1H3,(H,3,4)/t26-,27+;/m0./s1
• InChIKey: JSUZUCYJPWPSJV-MFHXMFJOSA-N
• XLogP: 1.25
• TPSA: 226.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	1.25
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'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-naphthalen-1-ylethyl)amino]-2-oxoethyl]pentanamide?

The IUPAC name of acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-naphthalen-1-ylethyl)amino]-2-oxoethyl]pentanamide (CID 14485188) is acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-naphthalen-1-ylethyl)amino]-2-oxoethyl]pentanamide.

What is the SMILES notation for acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-naphthalen-1-ylethyl)amino]-2-oxoethyl]pentanamide?

The canonical SMILES for acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-naphthalen-1-ylethyl)amino]-2-oxoethyl]pentanamide is CC(=O)O.CCN(CCc1cccc2ccccc12)C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1.

What is the InChIKey of acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-naphthalen-1-ylethyl)amino]-2-oxoethyl]pentanamide?

The InChIKey is JSUZUCYJPWPSJV-MFHXMFJOSA-N. The full InChI is InChI=1S/C31H41N7O4.C2H4O2/c1-2-38(18-16-23-9-5-8-22-7-3-4-10-25(22)23)28(40)20-36-30(42)27(11-6-17-35-31(33)34)37-29(41)26(32)19-21-12-14-24(39)15-13-21;1-2(3)4/h3-5,7-10,12-15,26-27,39H,2,6,11,16-20,32H2,1H3,(H,36,42)(H,37,41)(H4,33,34,35);1H3,(H,3,4)/t26-,27+;/m0./s1.

What are the key properties of acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-naphthalen-1-ylethyl)amino]-2-oxoethyl]pentanamide?

acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-naphthalen-1-ylethyl)amino]-2-oxoethyl]pentanamide has a molecular weight of 635.77 g/mol, XLogP of 1.25, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-naphthalen-1-ylethyl)amino]-2-oxoethyl]pentanamide is sourced from PubChem (CID 14485188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).