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

C28H34N6O5 — CID 24965055

IUPAC(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cn2cccc(-c3ccc([N+](=O)[O-])cc3)c2n1)C1CCOCC1
InChIInChI=1S/C28H34N6O5/c1-18(29-2)27(35)31-25(20-11-15-39-16-12-20)28(36)33-14-4-6-24(33)23-17-32-13-3-5-22(26(32)30-23)19-7-9-21(10-8-19)34(37)38/h3,5,7-10,13,17-18,20,24-25,29H,4,6,11-12,14-16H2,1-2H3,(H,31,35)/t18-,24-,25-/m0/s1
InChIKeyJTDSIDHCLFZPCY-WDNCENIBSA-N
MW534.62 g/mol
LogP3.09
Rot. Bonds8

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

(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide (PubChem CID 24965055) has the molecular formula C28H34N6O5 and a molecular weight of 534.62 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide
PubChem CID24965055
Molecular FormulaC28H34N6O5
Molecular Weight534.62 g/mol
Exact Mass534.26
IUPAC Name(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cn2cccc(-c3ccc([N+](=O)[O-])cc3)c2n1)C1CCOCC1
InChIInChI=1S/C28H34N6O5/c1-18(29-2)27(35)31-25(20-11-15-39-16-12-20)28(36)33-14-4-6-24(33)23-17-32-13-3-5-22(26(32)30-23)19-7-9-21(10-8-19)34(37)38/h3,5,7-10,13,17-18,20,24-25,29H,4,6,11-12,14-16H2,1-2H3,(H,31,35)/t18-,24-,25-/m0/s1
InChIKeyJTDSIDHCLFZPCY-WDNCENIBSA-N
XLogP3.09
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide (CID 24965055) is (2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide.
What is the SMILES notation for (2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide is CN[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 (2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide?
The InChIKey is JTDSIDHCLFZPCY-WDNCENIBSA-N. The full InChI is InChI=1S/C28H34N6O5/c1-18(29-2)27(35)31-25(20-11-15-39-16-12-20)28(36)33-14-4-6-24(33)23-17-32-13-3-5-22(26(32)30-23)19-7-9-21(10-8-19)34(37)38/h3,5,7-10,13,17-18,20,24-25,29H,4,6,11-12,14-16H2,1-2H3,(H,31,35)/t18-,24-,25-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide?
(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide has a molecular weight of 534.62 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[8-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide is sourced from PubChem (CID 24965055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).