4-[[(2S,3S)-4-(4-carbamoyl-2-nitroanilino)-2,3-diethoxybutyl]amino]-3-nitrobenzamide

C22H28N6O8 — CID 138523794

IUPAC4-[[(2S,3S)-4-(4-carbamoyl-2-nitroanilino)-2,3-diethoxybutyl]amino]-3-nitrobenzamide
SMILESCCO[C@@H](CNc1ccc(C(N)=O)cc1[N+](=O)[O-])[C@H](CNc1ccc(C(N)=O)cc1[N+](=O)[O-])OCC
InChIInChI=1S/C22H28N6O8/c1-3-35-19(11-25-15-7-5-13(21(23)29)9-17(15)27(31)32)20(36-4-2)12-26-16-8-6-14(22(24)30)10-18(16)28(33)34/h5-10,19-20,25-26H,3-4,11-12H2,1-2H3,(H2,23,29)(H2,24,30)/t19-,20-/m0/s1
InChIKeyJIVZZWICVZDHSU-PMACEKPBSA-N
MW504.50 g/mol
LogP2.04
Rot. Bonds15

About 4-[[(2S,3S)-4-(4-carbamoyl-2-nitroanilino)-2,3-diethoxybutyl]amino]-3-nitrobenzamide

4-[[(2S,3S)-4-(4-carbamoyl-2-nitroanilino)-2,3-diethoxybutyl]amino]-3-nitrobenzamide (PubChem CID 138523794) has the molecular formula C22H28N6O8 and a molecular weight of 504.50 g/mol. Its IUPAC name is 4-[[(2S,3S)-4-(4-carbamoyl-2-nitroanilino)-2,3-diethoxybutyl]amino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[(2S,3S)-4-(4-carbamoyl-2-nitroanilino)-2,3-diethoxybutyl]amino]-3-nitrobenzamide
PubChem CID138523794
Molecular FormulaC22H28N6O8
Molecular Weight504.50 g/mol
Exact Mass504.20
IUPAC Name4-[[(2S,3S)-4-(4-carbamoyl-2-nitroanilino)-2,3-diethoxybutyl]amino]-3-nitrobenzamide
SMILESCCO[C@@H](CNc1ccc(C(N)=O)cc1[N+](=O)[O-])[C@H](CNc1ccc(C(N)=O)cc1[N+](=O)[O-])OCC
InChIInChI=1S/C22H28N6O8/c1-3-35-19(11-25-15-7-5-13(21(23)29)9-17(15)27(31)32)20(36-4-2)12-26-16-8-6-14(22(24)30)10-18(16)28(33)34/h5-10,19-20,25-26H,3-4,11-12H2,1-2H3,(H2,23,29)(H2,24,30)/t19-,20-/m0/s1
InChIKeyJIVZZWICVZDHSU-PMACEKPBSA-N
XLogP2.04
TPSA214.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.50
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide
CID 102914040
ethyl 2-[(4-carbamoyl-2-nitroanilino)methyl]-4-methylpentanoate
CID 10593029
4-(3-ethoxypropylamino)-3-nitrobenzamide
CID 43386231
4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide
CID 51076661
4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide
CID 112726814
2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
[(1R)-2-(4-carbamoyl-2-nitroanilino)-1-phenylethyl]-dimethylazanium
CID 7774626
[5-carbamoyl-2-[[(2S,3S)-4-[4-carbamoyl-2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-2,3-diethoxybutyl]amino]phenyl]-oxoazanium
CID 142553898
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S)-4-(4-carbamoyl-2-nitroanilino)-2,3-diethoxybutyl]amino]-3-nitrobenzamide?
The IUPAC name of 4-[[(2S,3S)-4-(4-carbamoyl-2-nitroanilino)-2,3-diethoxybutyl]amino]-3-nitrobenzamide (CID 138523794) is 4-[[(2S,3S)-4-(4-carbamoyl-2-nitroanilino)-2,3-diethoxybutyl]amino]-3-nitrobenzamide.
What is the SMILES notation for 4-[[(2S,3S)-4-(4-carbamoyl-2-nitroanilino)-2,3-diethoxybutyl]amino]-3-nitrobenzamide?
The canonical SMILES for 4-[[(2S,3S)-4-(4-carbamoyl-2-nitroanilino)-2,3-diethoxybutyl]amino]-3-nitrobenzamide is CCO[C@@H](CNc1ccc(C(N)=O)cc1[N+](=O)[O-])[C@H](CNc1ccc(C(N)=O)cc1[N+](=O)[O-])OCC.
What is the InChIKey of 4-[[(2S,3S)-4-(4-carbamoyl-2-nitroanilino)-2,3-diethoxybutyl]amino]-3-nitrobenzamide?
The InChIKey is JIVZZWICVZDHSU-PMACEKPBSA-N. The full InChI is InChI=1S/C22H28N6O8/c1-3-35-19(11-25-15-7-5-13(21(23)29)9-17(15)27(31)32)20(36-4-2)12-26-16-8-6-14(22(24)30)10-18(16)28(33)34/h5-10,19-20,25-26H,3-4,11-12H2,1-2H3,(H2,23,29)(H2,24,30)/t19-,20-/m0/s1.
What are the key properties of 4-[[(2S,3S)-4-(4-carbamoyl-2-nitroanilino)-2,3-diethoxybutyl]amino]-3-nitrobenzamide?
4-[[(2S,3S)-4-(4-carbamoyl-2-nitroanilino)-2,3-diethoxybutyl]amino]-3-nitrobenzamide has a molecular weight of 504.50 g/mol, XLogP of 2.04, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S)-4-(4-carbamoyl-2-nitroanilino)-2,3-diethoxybutyl]amino]-3-nitrobenzamide is sourced from PubChem (CID 138523794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).