(2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[4-bromo-1-(2-methoxyethyl)pyrazol-3-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide

C31H37Br2N9O7 — CID 171773910

IUPAC(2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[4-bromo-1-(2-methoxyethyl)pyrazol-3-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide
SMILESCNc1cncc(C(=O)N2C[C@H](Nc3c(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc(Br)cc3[N+](=O)[O-])C[C@H]2C(=O)Nc2nn(CCOC)cc2Br)c1
InChIInChI=1S/C31H37Br2N9O7/c1-17-13-39(14-18(2)49-17)31(45)23-8-20(32)9-25(42(46)47)27(23)36-22-10-26(29(43)37-28-24(33)16-40(38-28)5-6-48-4)41(15-22)30(44)19-7-21(34-3)12-35-11-19/h7-9,11-12,16-18,22,26,34,36H,5-6,10,13-15H2,1-4H3,(H,37,38,43)/t17-,18+,22-,26+/m1/s1
InChIKeyZSKZZWJOCNWCNE-DGYXAIABSA-N
MW807.50 g/mol
LogP3.98
Rot. Bonds11

About (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[4-bromo-1-(2-methoxyethyl)pyrazol-3-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[4-bromo-1-(2-methoxyethyl)pyrazol-3-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 171773910) has the molecular formula C31H37Br2N9O7 and a molecular weight of 807.50 g/mol. Its IUPAC name is (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[4-bromo-1-(2-methoxyethyl)pyrazol-3-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[4-bromo-1-(2-methoxyethyl)pyrazol-3-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide
PubChem CID171773910
Molecular FormulaC31H37Br2N9O7
Molecular Weight807.50 g/mol
Exact Mass805.12
IUPAC Name(2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[4-bromo-1-(2-methoxyethyl)pyrazol-3-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide
SMILESCNc1cncc(C(=O)N2C[C@H](Nc3c(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc(Br)cc3[N+](=O)[O-])C[C@H]2C(=O)Nc2nn(CCOC)cc2Br)c1
InChIInChI=1S/C31H37Br2N9O7/c1-17-13-39(14-18(2)49-17)31(45)23-8-20(32)9-25(42(46)47)27(23)36-22-10-26(29(43)37-28-24(33)16-40(38-28)5-6-48-4)41(15-22)30(44)19-7-21(34-3)12-35-11-19/h7-9,11-12,16-18,22,26,34,36H,5-6,10,13-15H2,1-4H3,(H,37,38,43)/t17-,18+,22-,26+/m1/s1
InChIKeyZSKZZWJOCNWCNE-DGYXAIABSA-N
XLogP3.98
TPSA186.09 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.50
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[4-bromo-1-(2-methoxyethyl)pyrazol-3-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[4-bromo-1-(2-methoxyethyl)pyrazol-3-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[4-bromo-1-(2-methoxyethyl)pyrazol-3-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide (CID 171773910) is (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[4-bromo-1-(2-methoxyethyl)pyrazol-3-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[4-bromo-1-(2-methoxyethyl)pyrazol-3-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[4-bromo-1-(2-methoxyethyl)pyrazol-3-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide is CNc1cncc(C(=O)N2C[C@H](Nc3c(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc(Br)cc3[N+](=O)[O-])C[C@H]2C(=O)Nc2nn(CCOC)cc2Br)c1.
What is the InChIKey of (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[4-bromo-1-(2-methoxyethyl)pyrazol-3-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is ZSKZZWJOCNWCNE-DGYXAIABSA-N. The full InChI is InChI=1S/C31H37Br2N9O7/c1-17-13-39(14-18(2)49-17)31(45)23-8-20(32)9-25(42(46)47)27(23)36-22-10-26(29(43)37-28-24(33)16-40(38-28)5-6-48-4)41(15-22)30(44)19-7-21(34-3)12-35-11-19/h7-9,11-12,16-18,22,26,34,36H,5-6,10,13-15H2,1-4H3,(H,37,38,43)/t17-,18+,22-,26+/m1/s1.
What are the key properties of (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[4-bromo-1-(2-methoxyethyl)pyrazol-3-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[4-bromo-1-(2-methoxyethyl)pyrazol-3-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 807.50 g/mol, XLogP of 3.98, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[4-bromo-1-(2-methoxyethyl)pyrazol-3-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171773910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).