(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide

C29H35N5O5 — CID 58056735

IUPAC(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cn2cccc(-c3ccc([N+](=O)[O-])cc3)c2n1)C1CCOCC1
InChIInChI=1S/C29H35N5O5/c1-3-19(2)28(35)31-26(21-12-16-39-17-13-21)29(36)33-15-5-7-25(33)24-18-32-14-4-6-23(27(32)30-24)20-8-10-22(11-9-20)34(37)38/h4,6,8-11,14,18-19,21,25-26H,3,5,7,12-13,15-17H2,1-2H3,(H,31,35)/t19-,25+,26+/m1/s1
InChIKeyYTRVKWDUQMEBSR-PBXQCXKZSA-N
MW533.63 g/mol
LogP4.53
Rot. Bonds8

About (2R)-2-methyl-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide

(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide (PubChem CID 58056735) has the molecular formula C29H35N5O5 and a molecular weight of 533.63 g/mol. Its IUPAC name is (2R)-2-methyl-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide.

Molecular Properties

Compound Name(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide
PubChem CID58056735
Molecular FormulaC29H35N5O5
Molecular Weight533.63 g/mol
Exact Mass533.26
IUPAC Name(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cn2cccc(-c3ccc([N+](=O)[O-])cc3)c2n1)C1CCOCC1
InChIInChI=1S/C29H35N5O5/c1-3-19(2)28(35)31-26(21-12-16-39-17-13-21)29(36)33-15-5-7-25(33)24-18-32-14-4-6-23(27(32)30-24)20-8-10-22(11-9-20)34(37)38/h4,6,8-11,14,18-19,21,25-26H,3,5,7,12-13,15-17H2,1-2H3,(H,31,35)/t19-,25+,26+/m1/s1
InChIKeyYTRVKWDUQMEBSR-PBXQCXKZSA-N
XLogP4.53
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Imidazopyridine, 42
CID 25138266
Imidazopyridine, 43
CID 25138267
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CID 45970457
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CID 38026473
3-(1H-Indol-3-YL)-1-{3-[5-methyl-2-(oxan-4-YL)-1H-imidazol-1-YL]piperidin-1-YL}propan-1-one
CID 124046189
methyl 1-[(4-{4-[(imidazo[1,2-a]pyridin-3-ylmethyl)amino]-1-piperidinyl}phenyl)acetyl]-L-prolinate
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide?
The IUPAC name of (2R)-2-methyl-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide (CID 58056735) is (2R)-2-methyl-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide.
What is the SMILES notation for (2R)-2-methyl-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide?
The canonical SMILES for (2R)-2-methyl-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cn2cccc(-c3ccc([N+](=O)[O-])cc3)c2n1)C1CCOCC1.
What is the InChIKey of (2R)-2-methyl-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide?
The InChIKey is YTRVKWDUQMEBSR-PBXQCXKZSA-N. The full InChI is InChI=1S/C29H35N5O5/c1-3-19(2)28(35)31-26(21-12-16-39-17-13-21)29(36)33-15-5-7-25(33)24-18-32-14-4-6-23(27(32)30-24)20-8-10-22(11-9-20)34(37)38/h4,6,8-11,14,18-19,21,25-26H,3,5,7,12-13,15-17H2,1-2H3,(H,31,35)/t19-,25+,26+/m1/s1.
What are the key properties of (2R)-2-methyl-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide?
(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide has a molecular weight of 533.63 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide is sourced from PubChem (CID 58056735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).