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

C31H35BrN8O6 — CID 175680902

IUPAC(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(pyridin-4-ylmethyl)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)NCc2ccncc2)c1
InChIInChI=1S/C31H35BrN8O6/c1-18-15-38(16-19(2)46-18)31(43)25-9-22(32)10-26(40(44)45)28(25)37-24-11-27(29(41)36-12-20-4-6-34-7-5-20)39(17-24)30(42)21-8-23(33-3)14-35-13-21/h4-10,13-14,18-19,24,27,33,37H,11-12,15-17H2,1-3H3,(H,36,41)/t18-,19+,24-,27+/m1/s1
InChIKeyNDSGRPACDIFHNC-LPGBLCNHSA-N
MW695.58 g/mol
LogP3.45
Rot. Bonds9

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

(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 175680902) has the molecular formula C31H35BrN8O6 and a molecular weight of 695.58 g/mol. Its IUPAC name is (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID175680902
Molecular FormulaC31H35BrN8O6
Molecular Weight695.58 g/mol
Exact Mass694.19
IUPAC Name(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(pyridin-4-ylmethyl)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)NCc2ccncc2)c1
InChIInChI=1S/C31H35BrN8O6/c1-18-15-38(16-19(2)46-18)31(43)25-9-22(32)10-26(40(44)45)28(25)37-24-11-27(29(41)36-12-20-4-6-34-7-5-20)39(17-24)30(42)21-8-23(33-3)14-35-13-21/h4-10,13-14,18-19,24,27,33,37H,11-12,15-17H2,1-3H3,(H,36,41)/t18-,19+,24-,27+/m1/s1
InChIKeyNDSGRPACDIFHNC-LPGBLCNHSA-N
XLogP3.45
TPSA171.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.58
LogP ≤ 53.45
H-Bond Donors ≤ 53
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

[(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-isocyanopyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 176621638
(2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(4-chloro-1-methylindazol-5-yl)-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide
CID 175680938
(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
(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide
CID 171773906
[(3R)-3-[4-bromo-2-[(2R,6S)-2-methyl-6-(trifluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 176621396
[(3S,4S)-3-[4-bromo-2-[(2R)-2-methylmorpholine-4-carbonyl]-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680839
[4-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680633
[(3R)-3-[4-bromo-2-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680873
[(3R)-3-[4-bromo-2-nitro-6-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680805
[(3R)-3-[4-bromo-2-nitro-6-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680804
(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(1,2-oxazol-4-yl)pyrrolidine-2-carboxamide
CID 176621440
[(3R)-3-[4-bromo-2-(2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680853

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (CID 175680902) is (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(pyridin-4-ylmethyl)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)NCc2ccncc2)c1.
What is the InChIKey of (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is NDSGRPACDIFHNC-LPGBLCNHSA-N. The full InChI is InChI=1S/C31H35BrN8O6/c1-18-15-38(16-19(2)46-18)31(43)25-9-22(32)10-26(40(44)45)28(25)37-24-11-27(29(41)36-12-20-4-6-34-7-5-20)39(17-24)30(42)21-8-23(33-3)14-35-13-21/h4-10,13-14,18-19,24,27,33,37H,11-12,15-17H2,1-3H3,(H,36,41)/t18-,19+,24-,27+/m1/s1.
What are the key properties of (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 695.58 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 175680902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).