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

C29H42FN7O6 — CID 14485155

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

acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(2-fluorophenyl)ethyl]amino]-2-oxoethyl]pentanamide (PubChem CID 14485155) has the molecular formula C29H42FN7O6 and a molecular weight of 603.70 g/mol. Its IUPAC name is acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(2-fluorophenyl)ethyl]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-(2-fluorophenyl)ethyl]amino]-2-oxoethyl]pentanamide
• PubChem CID: 14485155
• Molecular Formula: C29H42FN7O6
• Molecular Weight: 603.70 g/mol
• Exact Mass: 603.32
• IUPAC Name: acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(2-fluorophenyl)ethyl]amino]-2-oxoethyl]pentanamide
• SMILES: CC(=O)O.CCN(CCc1ccccc1F)C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1
• InChI: InChI=1S/C27H38FN7O4.C2H4O2/c1-2-35(15-13-19-6-3-4-7-21(19)28)24(37)17-33-26(39)23(8-5-14-32-27(30)31)34-25(38)22(29)16-18-9-11-20(36)12-10-18;1-2(3)4/h3-4,6-7,9-12,22-23,36H,2,5,8,13-17,29H2,1H3,(H,33,39)(H,34,38)(H4,30,31,32);1H3,(H,3,4)/t22-,23+;/m0./s1
• InChIKey: ONOUJORDRHQPFK-PEADMDKFSA-N
• XLogP: 0.24
• TPSA: 226.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.70
LogP ≤ 5	0.24
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-(2-fluorophenyl)ethyl]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-(2-fluorophenyl)ethyl]amino]-2-oxoethyl]pentanamide (CID 14485155) is acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(2-fluorophenyl)ethyl]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-(2-fluorophenyl)ethyl]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-(2-fluorophenyl)ethyl]amino]-2-oxoethyl]pentanamide is CC(=O)O.CCN(CCc1ccccc1F)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-(2-fluorophenyl)ethyl]amino]-2-oxoethyl]pentanamide?

The InChIKey is ONOUJORDRHQPFK-PEADMDKFSA-N. The full InChI is InChI=1S/C27H38FN7O4.C2H4O2/c1-2-35(15-13-19-6-3-4-7-21(19)28)24(37)17-33-26(39)23(8-5-14-32-27(30)31)34-25(38)22(29)16-18-9-11-20(36)12-10-18;1-2(3)4/h3-4,6-7,9-12,22-23,36H,2,5,8,13-17,29H2,1H3,(H,33,39)(H,34,38)(H4,30,31,32);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-[ethyl-[2-(2-fluorophenyl)ethyl]amino]-2-oxoethyl]pentanamide?

acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(2-fluorophenyl)ethyl]amino]-2-oxoethyl]pentanamide has a molecular weight of 603.70 g/mol, XLogP of 0.24, 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-(2-fluorophenyl)ethyl]amino]-2-oxoethyl]pentanamide is sourced from PubChem (CID 14485155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).