N-[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]-5-[3-[3-[6-(2,5-dihydropyrrole-1-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-oxopropyl]phenyl]furan-2-carboxamide

C32H31N5O5 — CID 70669226

IUPACN-[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]-5-[3-[3-[6-(2,5-dihydropyrrole-1-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-oxopropyl]phenyl]furan-2-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CCC(=O)c3cn4cc(C(=O)N5CC=CC5)ccc4n3)c2)o1)C1CC1
InChIInChI=1S/C32H31N5O5/c1-33-31(40)29(21-8-9-21)35-30(39)27-13-12-26(42-27)22-6-4-5-20(17-22)7-11-25(38)24-19-37-18-23(10-14-28(37)34-24)32(41)36-15-2-3-16-36/h2-6,10,12-14,17-19,21,29H,7-9,11,15-16H2,1H3,(H,33,40)(H,35,39)/t29-/m0/s1
InChIKeyOCBZJWDKVYTUDV-LJAQVGFWSA-N
MW565.63 g/mol
LogP3.68
Rot. Bonds10

About N-[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]-5-[3-[3-[6-(2,5-dihydropyrrole-1-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-oxopropyl]phenyl]furan-2-carboxamide

N-[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]-5-[3-[3-[6-(2,5-dihydropyrrole-1-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-oxopropyl]phenyl]furan-2-carboxamide (PubChem CID 70669226) has the molecular formula C32H31N5O5 and a molecular weight of 565.63 g/mol. Its IUPAC name is N-[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]-5-[3-[3-[6-(2,5-dihydropyrrole-1-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-oxopropyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]-5-[3-[3-[6-(2,5-dihydropyrrole-1-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-oxopropyl]phenyl]furan-2-carboxamide
PubChem CID70669226
Molecular FormulaC32H31N5O5
Molecular Weight565.63 g/mol
Exact Mass565.23
IUPAC NameN-[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]-5-[3-[3-[6-(2,5-dihydropyrrole-1-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-oxopropyl]phenyl]furan-2-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CCC(=O)c3cn4cc(C(=O)N5CC=CC5)ccc4n3)c2)o1)C1CC1
InChIInChI=1S/C32H31N5O5/c1-33-31(40)29(21-8-9-21)35-30(39)27-13-12-26(42-27)22-6-4-5-20(17-22)7-11-25(38)24-19-37-18-23(10-14-28(37)34-24)32(41)36-15-2-3-16-36/h2-6,10,12-14,17-19,21,29H,7-9,11,15-16H2,1H3,(H,33,40)(H,35,39)/t29-/m0/s1
InChIKeyOCBZJWDKVYTUDV-LJAQVGFWSA-N
XLogP3.68
TPSA126.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]-5-[3-[3-[6-(2,5-dihydropyrrole-1-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-oxopropyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]-5-[3-[3-[6-(2,5-dihydropyrrole-1-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-oxopropyl]phenyl]furan-2-carboxamide (CID 70669226) is N-[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]-5-[3-[3-[6-(2,5-dihydropyrrole-1-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-oxopropyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]-5-[3-[3-[6-(2,5-dihydropyrrole-1-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-oxopropyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]-5-[3-[3-[6-(2,5-dihydropyrrole-1-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-oxopropyl]phenyl]furan-2-carboxamide is CNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(CCC(=O)c3cn4cc(C(=O)N5CC=CC5)ccc4n3)c2)o1)C1CC1.
What is the InChIKey of N-[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]-5-[3-[3-[6-(2,5-dihydropyrrole-1-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-oxopropyl]phenyl]furan-2-carboxamide?
The InChIKey is OCBZJWDKVYTUDV-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H31N5O5/c1-33-31(40)29(21-8-9-21)35-30(39)27-13-12-26(42-27)22-6-4-5-20(17-22)7-11-25(38)24-19-37-18-23(10-14-28(37)34-24)32(41)36-15-2-3-16-36/h2-6,10,12-14,17-19,21,29H,7-9,11,15-16H2,1H3,(H,33,40)(H,35,39)/t29-/m0/s1.
What are the key properties of N-[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]-5-[3-[3-[6-(2,5-dihydropyrrole-1-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-oxopropyl]phenyl]furan-2-carboxamide?
N-[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]-5-[3-[3-[6-(2,5-dihydropyrrole-1-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-oxopropyl]phenyl]furan-2-carboxamide has a molecular weight of 565.63 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclopropyl-2-(methylamino)-2-oxoethyl]-5-[3-[3-[6-(2,5-dihydropyrrole-1-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-oxopropyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 70669226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).