[5-carbamoyl-2-[[(2S,3S)-4-[4-carbamoyl-2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-2,3-diethoxybutyl]amino]phenyl]-oxoazanium

C30H37N6O9+ — CID 142553898

IUPAC[5-carbamoyl-2-[[(2S,3S)-4-[4-carbamoyl-2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-2,3-diethoxybutyl]amino]phenyl]-oxoazanium
SMILESCCO[C@@H](CNc1ccc(C(N)=O)cc1[NH+]=O)[C@H](CNc1c(OCc2ccc(OC)cc2)cc(C(N)=O)cc1[N+](=O)[O-])OCC
InChIInChI=1S/C30H36N6O9/c1-4-43-26(15-33-22-11-8-19(29(31)37)12-23(22)35-39)27(44-5-2)16-34-28-24(36(40)41)13-20(30(32)38)14-25(28)45-17-18-6-9-21(42-3)10-7-18/h6-14,26-27,33-34H,4-5,15-17H2,1-3H3,(H2,31,37)(H2,32,38)/p+1/t26-,27-/m0/s1
InChIKeyMPWQELOAVQYFRE-SVBPBHIXSA-O
MW625.66 g/mol
LogP2.19
Rot. Bonds19

About [5-carbamoyl-2-[[(2S,3S)-4-[4-carbamoyl-2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-2,3-diethoxybutyl]amino]phenyl]-oxoazanium

[5-carbamoyl-2-[[(2S,3S)-4-[4-carbamoyl-2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-2,3-diethoxybutyl]amino]phenyl]-oxoazanium (PubChem CID 142553898) has the molecular formula C30H37N6O9+ and a molecular weight of 625.66 g/mol. Its IUPAC name is [5-carbamoyl-2-[[(2S,3S)-4-[4-carbamoyl-2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-2,3-diethoxybutyl]amino]phenyl]-oxoazanium.

Molecular Properties

Compound Name[5-carbamoyl-2-[[(2S,3S)-4-[4-carbamoyl-2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-2,3-diethoxybutyl]amino]phenyl]-oxoazanium
PubChem CID142553898
Molecular FormulaC30H37N6O9+
Molecular Weight625.66 g/mol
Exact Mass625.26
IUPAC Name[5-carbamoyl-2-[[(2S,3S)-4-[4-carbamoyl-2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-2,3-diethoxybutyl]amino]phenyl]-oxoazanium
SMILESCCO[C@@H](CNc1ccc(C(N)=O)cc1[NH+]=O)[C@H](CNc1c(OCc2ccc(OC)cc2)cc(C(N)=O)cc1[N+](=O)[O-])OCC
InChIInChI=1S/C30H36N6O9/c1-4-43-26(15-33-22-11-8-19(29(31)37)12-23(22)35-39)27(44-5-2)16-34-28-24(36(40)41)13-20(30(32)38)14-25(28)45-17-18-6-9-21(42-3)10-7-18/h6-14,26-27,33-34H,4-5,15-17H2,1-3H3,(H2,31,37)(H2,32,38)/p+1/t26-,27-/m0/s1
InChIKeyMPWQELOAVQYFRE-SVBPBHIXSA-O
XLogP2.19
TPSA221.34 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.66
LogP ≤ 52.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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-[[(2S,3S)-4-(4-carbamoyl-2-nitroanilino)-2,3-diethoxybutyl]amino]-3-nitrobenzamide
CID 138523794
4-[(E)-5-[2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-3,4-dimethylpent-3-enyl]-3-nitrobenzamide
CID 162140434
4-amino-3-[(4-methoxyphenyl)methoxy]benzamide
CID 63356500
4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide
CID 102914040
4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide
CID 9111224
4-(2,2-diethoxyethoxy)-3-nitrobenzamide
CID 63628246
1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
CID 9281280
ethyl 2-[(4-carbamoyl-2-nitroanilino)methyl]-4-methylpentanoate
CID 10593029
[4-[(4-methoxy-2-nitrophenoxy)methyl]phenyl]methanol
CID 110005212
3-amino-4-[[(E)-4-[2-amino-6-[(4-methoxyphenyl)methoxy]anilino]-2,3-dimethylbut-2-enyl]amino]benzamide
CID 138527680
1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone
CID 26437143
3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate
CID 175091688

Frequently Asked Questions

What is the IUPAC name of [5-carbamoyl-2-[[(2S,3S)-4-[4-carbamoyl-2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-2,3-diethoxybutyl]amino]phenyl]-oxoazanium?
The IUPAC name of [5-carbamoyl-2-[[(2S,3S)-4-[4-carbamoyl-2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-2,3-diethoxybutyl]amino]phenyl]-oxoazanium (CID 142553898) is [5-carbamoyl-2-[[(2S,3S)-4-[4-carbamoyl-2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-2,3-diethoxybutyl]amino]phenyl]-oxoazanium.
What is the SMILES notation for [5-carbamoyl-2-[[(2S,3S)-4-[4-carbamoyl-2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-2,3-diethoxybutyl]amino]phenyl]-oxoazanium?
The canonical SMILES for [5-carbamoyl-2-[[(2S,3S)-4-[4-carbamoyl-2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-2,3-diethoxybutyl]amino]phenyl]-oxoazanium is CCO[C@@H](CNc1ccc(C(N)=O)cc1[NH+]=O)[C@H](CNc1c(OCc2ccc(OC)cc2)cc(C(N)=O)cc1[N+](=O)[O-])OCC.
What is the InChIKey of [5-carbamoyl-2-[[(2S,3S)-4-[4-carbamoyl-2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-2,3-diethoxybutyl]amino]phenyl]-oxoazanium?
The InChIKey is MPWQELOAVQYFRE-SVBPBHIXSA-O. The full InChI is InChI=1S/C30H36N6O9/c1-4-43-26(15-33-22-11-8-19(29(31)37)12-23(22)35-39)27(44-5-2)16-34-28-24(36(40)41)13-20(30(32)38)14-25(28)45-17-18-6-9-21(42-3)10-7-18/h6-14,26-27,33-34H,4-5,15-17H2,1-3H3,(H2,31,37)(H2,32,38)/p+1/t26-,27-/m0/s1.
What are the key properties of [5-carbamoyl-2-[[(2S,3S)-4-[4-carbamoyl-2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-2,3-diethoxybutyl]amino]phenyl]-oxoazanium?
[5-carbamoyl-2-[[(2S,3S)-4-[4-carbamoyl-2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-2,3-diethoxybutyl]amino]phenyl]-oxoazanium has a molecular weight of 625.66 g/mol, XLogP of 2.19, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-carbamoyl-2-[[(2S,3S)-4-[4-carbamoyl-2-[(4-methoxyphenyl)methoxy]-6-nitroanilino]-2,3-diethoxybutyl]amino]phenyl]-oxoazanium is sourced from PubChem (CID 142553898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).