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

C28H42N8O6 — CID 14485212

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

acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]pentanamide (PubChem CID 14485212) has the molecular formula C28H42N8O6 and a molecular weight of 586.69 g/mol. Its IUPAC name is acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-pyridin-4-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-pyridin-4-ylethyl)amino]-2-oxoethyl]pentanamide
• PubChem CID: 14485212
• Molecular Formula: C28H42N8O6
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.32
• IUPAC Name: acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]pentanamide
• SMILES: CC(=O)O.CCN(CCc1ccncc1)C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1
• InChI: InChI=1S/C26H38N8O4.C2H4O2/c1-2-34(15-11-18-9-13-30-14-10-18)23(36)17-32-25(38)22(4-3-12-31-26(28)29)33-24(37)21(27)16-19-5-7-20(35)8-6-19;1-2(3)4/h5-10,13-14,21-22,35H,2-4,11-12,15-17,27H2,1H3,(H,32,38)(H,33,37)(H4,28,29,31);1H3,(H,3,4)/t21-,22+;/m0./s1
• InChIKey: RHMPTRCNPUWZGN-UMIAIAFLSA-N
• XLogP: -0.51
• TPSA: 239.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	7
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 acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-pyridin-4-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-pyridin-4-ylethyl)amino]-2-oxoethyl]pentanamide (CID 14485212) is acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-pyridin-4-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-pyridin-4-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-pyridin-4-ylethyl)amino]-2-oxoethyl]pentanamide is CC(=O)O.CCN(CCc1ccncc1)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-pyridin-4-ylethyl)amino]-2-oxoethyl]pentanamide?

The InChIKey is RHMPTRCNPUWZGN-UMIAIAFLSA-N. The full InChI is InChI=1S/C26H38N8O4.C2H4O2/c1-2-34(15-11-18-9-13-30-14-10-18)23(36)17-32-25(38)22(4-3-12-31-26(28)29)33-24(37)21(27)16-19-5-7-20(35)8-6-19;1-2(3)4/h5-10,13-14,21-22,35H,2-4,11-12,15-17,27H2,1H3,(H,32,38)(H,33,37)(H4,28,29,31);1H3,(H,3,4)/t21-,22+;/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-pyridin-4-ylethyl)amino]-2-oxoethyl]pentanamide?

acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]pentanamide has a molecular weight of 586.69 g/mol, XLogP of -0.51, 15 rotatable bonds, 7 hydrogen bond donors, and 8 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-pyridin-4-ylethyl)amino]-2-oxoethyl]pentanamide is sourced from PubChem (CID 14485212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).