(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-7-[(Z)-prop-1-enyl]-1-(pyrazine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

C28H29N5O4 — CID 54660989

IUPAC(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-7-[(Z)-prop-1-enyl]-1-(pyrazine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESC/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@@H](C)c3ccccc3)N(C(=O)c3cnccn3)[C@@H]21
InChIInChI=1S/C28H29N5O4/c1-3-7-19-10-11-23-24-20(15-32(23)27(19)36)21(16-34)25(33(24)28(37)22-14-29-12-13-30-22)26(35)31-17(2)18-8-5-4-6-9-18/h3-14,17,20-21,24-25,34H,15-16H2,1-2H3,(H,31,35)/b7-3-/t17-,20-,21-,24+,25-/m0/s1
InChIKeyGAGDVGIWPFJCDU-KAVNTUPESA-N
MW499.57 g/mol
LogP2.35
Rot. Bonds6

About (2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-7-[(Z)-prop-1-enyl]-1-(pyrazine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-7-[(Z)-prop-1-enyl]-1-(pyrazine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (PubChem CID 54660989) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is (2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-7-[(Z)-prop-1-enyl]-1-(pyrazine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-7-[(Z)-prop-1-enyl]-1-(pyrazine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
PubChem CID54660989
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-7-[(Z)-prop-1-enyl]-1-(pyrazine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESC/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@@H](C)c3ccccc3)N(C(=O)c3cnccn3)[C@@H]21
InChIInChI=1S/C28H29N5O4/c1-3-7-19-10-11-23-24-20(15-32(23)27(19)36)21(16-34)25(33(24)28(37)22-14-29-12-13-30-22)26(35)31-17(2)18-8-5-4-6-9-18/h3-14,17,20-21,24-25,34H,15-16H2,1-2H3,(H,31,35)/b7-3-/t17-,20-,21-,24+,25-/m0/s1
InChIKeyGAGDVGIWPFJCDU-KAVNTUPESA-N
XLogP2.35
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-7-[(Z)-prop-1-enyl]-1-(pyrazine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide with MolForge

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Related Compounds

(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-7-[(Z)-prop-1-enyl]-1-(pyrazine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-7-[(E)-prop-1-enyl]-1-(pyrazine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54660979
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-7-[(Z)-prop-1-enyl]-1-(pyridine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide;(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-7-[(E)-prop-1-enyl]-1-(pyridine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662923
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-7-[(Z)-prop-1-enyl]-1-(pyridine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662915
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-methyl-6-oxo-N-[(1R)-1-phenylethyl]-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662018
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-prop-1-enyl-1-(pyridine-3-carbonyl)-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 139032089
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-methyl-6-oxo-N-[(1S)-1-phenylethyl]-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54660948
(1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-5-[(Z)-prop-1-enyl]-12-(pyridin-4-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663468
(1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-5-[(Z)-prop-1-enyl]-12-(pyridin-4-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-5-[(E)-prop-1-enyl]-12-(pyridin-4-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663464
(1S,9R,10R,11R)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661131
(1R,9S,10S,11S)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661128
(1R,9S,10S,11S)-12-ethyl-10-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 139032171
methyl (2R,3R,3aS,9bS)-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-1-(pyrazine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54663373

Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-7-[(Z)-prop-1-enyl]-1-(pyrazine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The IUPAC name of (2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-7-[(Z)-prop-1-enyl]-1-(pyrazine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (CID 54660989) is (2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-7-[(Z)-prop-1-enyl]-1-(pyrazine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.
What is the SMILES notation for (2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-7-[(Z)-prop-1-enyl]-1-(pyrazine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The canonical SMILES for (2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-7-[(Z)-prop-1-enyl]-1-(pyrazine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@@H](C)c3ccccc3)N(C(=O)c3cnccn3)[C@@H]21.
What is the InChIKey of (2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-7-[(Z)-prop-1-enyl]-1-(pyrazine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The InChIKey is GAGDVGIWPFJCDU-KAVNTUPESA-N. The full InChI is InChI=1S/C28H29N5O4/c1-3-7-19-10-11-23-24-20(15-32(23)27(19)36)21(16-34)25(33(24)28(37)22-14-29-12-13-30-22)26(35)31-17(2)18-8-5-4-6-9-18/h3-14,17,20-21,24-25,34H,15-16H2,1-2H3,(H,31,35)/b7-3-/t17-,20-,21-,24+,25-/m0/s1.
What are the key properties of (2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-7-[(Z)-prop-1-enyl]-1-(pyrazine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-7-[(Z)-prop-1-enyl]-1-(pyrazine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide has a molecular weight of 499.57 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-7-[(Z)-prop-1-enyl]-1-(pyrazine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is sourced from PubChem (CID 54660989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).