(2S)-2-[[(4S)-4-carboxy-4-[8-[(4-nitrobenzoyl)amino]octanoylamino]butanoyl]amino]butanedioic acid

C24H32N4O11 — CID 11678417

IUPAC(2S)-2-[[(4S)-4-carboxy-4-[8-[(4-nitrobenzoyl)amino]octanoylamino]butanoyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)C(=O)O
InChIInChI=1S/C24H32N4O11/c29-19(26-17(23(34)35)11-12-20(30)27-18(24(36)37)14-21(31)32)6-4-2-1-3-5-13-25-22(33)15-7-9-16(10-8-15)28(38)39/h7-10,17-18H,1-6,11-14H2,(H,25,33)(H,26,29)(H,27,30)(H,31,32)(H,34,35)(H,36,37)/t17-,18-/m0/s1
InChIKeyYEZOYBNKRYWGFK-ROUUACIJSA-N
MW552.54 g/mol
LogP1.06
Rot. Bonds19

About (2S)-2-[[(4S)-4-carboxy-4-[8-[(4-nitrobenzoyl)amino]octanoylamino]butanoyl]amino]butanedioic acid

(2S)-2-[[(4S)-4-carboxy-4-[8-[(4-nitrobenzoyl)amino]octanoylamino]butanoyl]amino]butanedioic acid (PubChem CID 11678417) has the molecular formula C24H32N4O11 and a molecular weight of 552.54 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-carboxy-4-[8-[(4-nitrobenzoyl)amino]octanoylamino]butanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S)-4-carboxy-4-[8-[(4-nitrobenzoyl)amino]octanoylamino]butanoyl]amino]butanedioic acid
PubChem CID11678417
Molecular FormulaC24H32N4O11
Molecular Weight552.54 g/mol
Exact Mass552.21
IUPAC Name(2S)-2-[[(4S)-4-carboxy-4-[8-[(4-nitrobenzoyl)amino]octanoylamino]butanoyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)C(=O)O
InChIInChI=1S/C24H32N4O11/c29-19(26-17(23(34)35)11-12-20(30)27-18(24(36)37)14-21(31)32)6-4-2-1-3-5-13-25-22(33)15-7-9-16(10-8-15)28(38)39/h7-10,17-18H,1-6,11-14H2,(H,25,33)(H,26,29)(H,27,30)(H,31,32)(H,34,35)(H,36,37)/t17-,18-/m0/s1
InChIKeyYEZOYBNKRYWGFK-ROUUACIJSA-N
XLogP1.06
TPSA242.34 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.54
LogP ≤ 51.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(4S)-4-carboxy-4-[8-[(4-nitrobenzoyl)amino]octanoylamino]butanoyl]amino]butanedioic acid with MolForge

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Related Compounds

(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[(4-nitrobenzoyl)amino]-5-oxopentanoic acid
CID 46834486
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid
CID 119224934
(2S)-2,6-bis[(4-nitrobenzoyl)amino]hexanoate
CID 7109452
4-nitro-N-(7-nitro-6-oxoheptyl)benzamide
CID 2345171
(3S)-4-amino-3-[4-[[3-[(4-amino-4-oxobutyl)carbamoyl]-5-nitrobenzoyl]amino]butanoylamino]-4-oxobutanoic acid
CID 155357797
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid
CID 71404929
4-nitro-N-(3-silylpropyl)benzamide
CID 123594916
CID 23358530
CID 23358530
(2R)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid
CID 11281255
2-(6-benzamidohexanoylamino)-4-ethylsulfonylbutanoic acid
CID 108731627
sodium 4-[(4-nitrobenzoyl)amino]butanoate
CID 133269640
N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-4-nitrobenzamide
CID 46890621

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4-carboxy-4-[8-[(4-nitrobenzoyl)amino]octanoylamino]butanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(4S)-4-carboxy-4-[8-[(4-nitrobenzoyl)amino]octanoylamino]butanoyl]amino]butanedioic acid (CID 11678417) is (2S)-2-[[(4S)-4-carboxy-4-[8-[(4-nitrobenzoyl)amino]octanoylamino]butanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(4S)-4-carboxy-4-[8-[(4-nitrobenzoyl)amino]octanoylamino]butanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(4S)-4-carboxy-4-[8-[(4-nitrobenzoyl)amino]octanoylamino]butanoyl]amino]butanedioic acid is O=C(O)C[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(4S)-4-carboxy-4-[8-[(4-nitrobenzoyl)amino]octanoylamino]butanoyl]amino]butanedioic acid?
The InChIKey is YEZOYBNKRYWGFK-ROUUACIJSA-N. The full InChI is InChI=1S/C24H32N4O11/c29-19(26-17(23(34)35)11-12-20(30)27-18(24(36)37)14-21(31)32)6-4-2-1-3-5-13-25-22(33)15-7-9-16(10-8-15)28(38)39/h7-10,17-18H,1-6,11-14H2,(H,25,33)(H,26,29)(H,27,30)(H,31,32)(H,34,35)(H,36,37)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(4S)-4-carboxy-4-[8-[(4-nitrobenzoyl)amino]octanoylamino]butanoyl]amino]butanedioic acid?
(2S)-2-[[(4S)-4-carboxy-4-[8-[(4-nitrobenzoyl)amino]octanoylamino]butanoyl]amino]butanedioic acid has a molecular weight of 552.54 g/mol, XLogP of 1.06, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-4-carboxy-4-[8-[(4-nitrobenzoyl)amino]octanoylamino]butanoyl]amino]butanedioic acid is sourced from PubChem (CID 11678417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).