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

C28H40N8O8 — CID 14485173

IUPACacetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]pentanamide
SMILESCC(=O)O.CCN(Cc1ccc([N+](=O)[O-])cc1)C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C26H36N8O6.C2H4O2/c1-2-33(16-18-5-9-19(10-6-18)34(39)40)23(36)15-31-25(38)22(4-3-13-30-26(28)29)32-24(37)21(27)14-17-7-11-20(35)12-8-17;1-2(3)4/h5-12,21-22,35H,2-4,13-16,27H2,1H3,(H,31,38)(H,32,37)(H4,28,29,30);1H3,(H,3,4)/t21-,22+;/m0./s1
InChIKeyLJOQIBJMIYVNGN-UMIAIAFLSA-N
MW616.68 g/mol
LogP-0.04
Rot. Bonds15

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

acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]pentanamide (PubChem CID 14485173) has the molecular formula C28H40N8O8 and a molecular weight of 616.68 g/mol. Its IUPAC name is acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]pentanamide.

Molecular Properties

Compound Nameacetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]pentanamide
PubChem CID14485173
Molecular FormulaC28H40N8O8
Molecular Weight616.68 g/mol
Exact Mass616.30
IUPAC Nameacetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]pentanamide
SMILESCC(=O)O.CCN(Cc1ccc([N+](=O)[O-])cc1)C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C26H36N8O6.C2H4O2/c1-2-33(16-18-5-9-19(10-6-18)34(39)40)23(36)15-31-25(38)22(4-3-13-30-26(28)29)32-24(37)21(27)14-17-7-11-20(35)12-8-17;1-2(3)4/h5-12,21-22,35H,2-4,13-16,27H2,1H3,(H,31,38)(H,32,37)(H4,28,29,30);1H3,(H,3,4)/t21-,22+;/m0./s1
InChIKeyLJOQIBJMIYVNGN-UMIAIAFLSA-N
XLogP-0.04
TPSA269.60 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.68
LogP ≤ 5-0.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-[(4-nitrophenyl)methyl]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-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]pentanamide (CID 14485173) is acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[(4-nitrophenyl)methyl]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-[(4-nitrophenyl)methyl]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-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]pentanamide is CC(=O)O.CCN(Cc1ccc([N+](=O)[O-])cc1)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-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]pentanamide?
The InChIKey is LJOQIBJMIYVNGN-UMIAIAFLSA-N. The full InChI is InChI=1S/C26H36N8O6.C2H4O2/c1-2-33(16-18-5-9-19(10-6-18)34(39)40)23(36)15-31-25(38)22(4-3-13-30-26(28)29)32-24(37)21(27)14-17-7-11-20(35)12-8-17;1-2(3)4/h5-12,21-22,35H,2-4,13-16,27H2,1H3,(H,31,38)(H,32,37)(H4,28,29,30);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-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]pentanamide?
acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]pentanamide has a molecular weight of 616.68 g/mol, XLogP of -0.04, 15 rotatable bonds, 7 hydrogen bond donors, and 9 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-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]pentanamide is sourced from PubChem (CID 14485173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).