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

C29H42N8O8 — CID 14485149

IUPACacetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]-2-oxoethyl]pentanamide
SMILESCC(=O)O.CCN(CCc1ccccc1[N+](=O)[O-])C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C27H38N8O6.C2H4O2/c1-2-34(15-13-19-6-3-4-8-23(19)35(40)41)24(37)17-32-26(39)22(7-5-14-31-27(29)30)33-25(38)21(28)16-18-9-11-20(36)12-10-18;1-2(3)4/h3-4,6,8-12,21-22,36H,2,5,7,13-17,28H2,1H3,(H,32,39)(H,33,38)(H4,29,30,31);1H3,(H,3,4)/t21-,22+;/m0./s1
InChIKeyCGZIKPLCQFZXRW-UMIAIAFLSA-N
MW630.70 g/mol
LogP0.01
Rot. Bonds16

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

acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]-2-oxoethyl]pentanamide (PubChem CID 14485149) has the molecular formula C29H42N8O8 and a molecular weight of 630.70 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-nitrophenyl)ethyl]amino]-2-oxoethyl]pentanamide.

Molecular Properties

Compound Nameacetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]-2-oxoethyl]pentanamide
PubChem CID14485149
Molecular FormulaC29H42N8O8
Molecular Weight630.70 g/mol
Exact Mass630.31
IUPAC Nameacetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]-2-oxoethyl]pentanamide
SMILESCC(=O)O.CCN(CCc1ccccc1[N+](=O)[O-])C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C27H38N8O6.C2H4O2/c1-2-34(15-13-19-6-3-4-8-23(19)35(40)41)24(37)17-32-26(39)22(7-5-14-31-27(29)30)33-25(38)21(28)16-18-9-11-20(36)12-10-18;1-2(3)4/h3-4,6,8-12,21-22,36H,2,5,7,13-17,28H2,1H3,(H,32,39)(H,33,38)(H4,29,30,31);1H3,(H,3,4)/t21-,22+;/m0./s1
InChIKeyCGZIKPLCQFZXRW-UMIAIAFLSA-N
XLogP0.01
TPSA269.60 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.70
LogP ≤ 50.01
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-[2-(2-nitrophenyl)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-nitrophenyl)ethyl]amino]-2-oxoethyl]pentanamide (CID 14485149) is acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(2-nitrophenyl)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-nitrophenyl)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-nitrophenyl)ethyl]amino]-2-oxoethyl]pentanamide is CC(=O)O.CCN(CCc1ccccc1[N+](=O)[O-])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-nitrophenyl)ethyl]amino]-2-oxoethyl]pentanamide?
The InChIKey is CGZIKPLCQFZXRW-UMIAIAFLSA-N. The full InChI is InChI=1S/C27H38N8O6.C2H4O2/c1-2-34(15-13-19-6-3-4-8-23(19)35(40)41)24(37)17-32-26(39)22(7-5-14-31-27(29)30)33-25(38)21(28)16-18-9-11-20(36)12-10-18;1-2(3)4/h3-4,6,8-12,21-22,36H,2,5,7,13-17,28H2,1H3,(H,32,39)(H,33,38)(H4,29,30,31);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-(2-nitrophenyl)ethyl]amino]-2-oxoethyl]pentanamide?
acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]-2-oxoethyl]pentanamide has a molecular weight of 630.70 g/mol, XLogP of 0.01, 16 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-[2-(2-nitrophenyl)ethyl]amino]-2-oxoethyl]pentanamide is sourced from PubChem (CID 14485149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).