acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[2-(3,4-dichlorophenyl)ethyl-ethylamino]-2-oxoethyl]pentanamide

C29H41Cl2N7O6 — CID 14485161

About acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[2-(3,4-dichlorophenyl)ethyl-ethylamino]-2-oxoethyl]pentanamide

acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[2-(3,4-dichlorophenyl)ethyl-ethylamino]-2-oxoethyl]pentanamide (PubChem CID 14485161) has the molecular formula C29H41Cl2N7O6 and a molecular weight of 654.60 g/mol. Its IUPAC name is acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[2-(3,4-dichlorophenyl)ethyl-ethylamino]-2-oxoethyl]pentanamide.

Molecular Properties

• Compound Name: acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[2-(3,4-dichlorophenyl)ethyl-ethylamino]-2-oxoethyl]pentanamide
• PubChem CID: 14485161
• Molecular Formula: C29H41Cl2N7O6
• Molecular Weight: 654.60 g/mol
• Exact Mass: 653.25
• IUPAC Name: acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[2-(3,4-dichlorophenyl)ethyl-ethylamino]-2-oxoethyl]pentanamide
• SMILES: CC(=O)O.CCN(CCc1ccc(Cl)c(Cl)c1)C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1
• InChI: InChI=1S/C27H37Cl2N7O4.C2H4O2/c1-2-36(13-11-18-7-10-20(28)21(29)14-18)24(38)16-34-26(40)23(4-3-12-33-27(31)32)35-25(39)22(30)15-17-5-8-19(37)9-6-17;1-2(3)4/h5-10,14,22-23,37H,2-4,11-13,15-16,30H2,1H3,(H,34,40)(H,35,39)(H4,31,32,33);1H3,(H,3,4)/t22-,23+;/m0./s1
• InChIKey: KIFNOJPTKXKDTK-PEADMDKFSA-N
• XLogP: 1.41
• TPSA: 226.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.60
LogP ≤ 5	1.41
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-[2-(3,4-dichlorophenyl)ethyl-ethylamino]-2-oxoethyl]pentanamide?

The IUPAC name of acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[2-(3,4-dichlorophenyl)ethyl-ethylamino]-2-oxoethyl]pentanamide (CID 14485161) is acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[2-(3,4-dichlorophenyl)ethyl-ethylamino]-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-[2-(3,4-dichlorophenyl)ethyl-ethylamino]-2-oxoethyl]pentanamide?

The canonical SMILES for acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[2-(3,4-dichlorophenyl)ethyl-ethylamino]-2-oxoethyl]pentanamide is CC(=O)O.CCN(CCc1ccc(Cl)c(Cl)c1)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-[2-(3,4-dichlorophenyl)ethyl-ethylamino]-2-oxoethyl]pentanamide?

The InChIKey is KIFNOJPTKXKDTK-PEADMDKFSA-N. The full InChI is InChI=1S/C27H37Cl2N7O4.C2H4O2/c1-2-36(13-11-18-7-10-20(28)21(29)14-18)24(38)16-34-26(40)23(4-3-12-33-27(31)32)35-25(39)22(30)15-17-5-8-19(37)9-6-17;1-2(3)4/h5-10,14,22-23,37H,2-4,11-13,15-16,30H2,1H3,(H,34,40)(H,35,39)(H4,31,32,33);1H3,(H,3,4)/t22-,23+;/m0./s1.

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

acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[2-(3,4-dichlorophenyl)ethyl-ethylamino]-2-oxoethyl]pentanamide has a molecular weight of 654.60 g/mol, XLogP of 1.41, 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-[2-(3,4-dichlorophenyl)ethyl-ethylamino]-2-oxoethyl]pentanamide is sourced from PubChem (CID 14485161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).