(2R)-2-(2-naphthalen-1-yl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-N-[(2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide

C37H34N4O5 — CID 90746844

IUPAC(2R)-2-(2-naphthalen-1-yl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-N-[(2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide
SMILESO=C1OCCC1=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](Cc1ccccc1)n1ccc2cc(-c3cccc4ccccc34)[nH]c2c1=O
InChIInChI=1S/C37H34N4O5/c42-34-26(13-16-38-34)20-28(21-27-15-18-46-37(27)45)39-35(43)32(19-23-7-2-1-3-8-23)41-17-14-25-22-31(40-33(25)36(41)44)30-12-6-10-24-9-4-5-11-29(24)30/h1-12,14,17,21-22,26,28,32,40H,13,15-16,18-20H2,(H,38,42)(H,39,43)/t26-,28-,32+/m0/s1
InChIKeyJTIAUCXNUKZZBT-ZSHICZCASA-N
MW614.70 g/mol
LogP4.82
Rot. Bonds9

About (2R)-2-(2-naphthalen-1-yl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-N-[(2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide

(2R)-2-(2-naphthalen-1-yl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-N-[(2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide (PubChem CID 90746844) has the molecular formula C37H34N4O5 and a molecular weight of 614.70 g/mol. Its IUPAC name is (2R)-2-(2-naphthalen-1-yl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-N-[(2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-(2-naphthalen-1-yl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-N-[(2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide
PubChem CID90746844
Molecular FormulaC37H34N4O5
Molecular Weight614.70 g/mol
Exact Mass614.25
IUPAC Name(2R)-2-(2-naphthalen-1-yl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-N-[(2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide
SMILESO=C1OCCC1=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](Cc1ccccc1)n1ccc2cc(-c3cccc4ccccc34)[nH]c2c1=O
InChIInChI=1S/C37H34N4O5/c42-34-26(13-16-38-34)20-28(21-27-15-18-46-37(27)45)39-35(43)32(19-23-7-2-1-3-8-23)41-17-14-25-22-31(40-33(25)36(41)44)30-12-6-10-24-9-4-5-11-29(24)30/h1-12,14,17,21-22,26,28,32,40H,13,15-16,18-20H2,(H,38,42)(H,39,43)/t26-,28-,32+/m0/s1
InChIKeyJTIAUCXNUKZZBT-ZSHICZCASA-N
XLogP4.82
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.70
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R)-2-(2-naphthalen-1-yl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-N-[(2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide with MolForge

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Related Compounds

N-[1-[3-(4-fluorophenyl)-1-oxo-1-[[(1Z)-1-(2-oxooxolan-3-ylidene)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]propan-2-yl]-2-oxo-3-pyridinyl]cyclopentanecarboxamide
CID 23559947
(2S)-2-[(4-fluorophenyl)methyl]-4-oxo-N-[(1E,2R)-1-(2-oxooxolan-3-ylidene)-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(1H-pyrrol-2-yl)butanamide
CID 10140714
tert-butyl N-[(1Z)-1-(2-oxooxolan-3-ylidene)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]carbamate
CID 23559959
benzyl N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-3-phenylpropan-2-yl]-3-pyridinyl]carbamate
CID 59038135
ethyl (E,4S)-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]pent-2-enoate;(2R)-2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-(5-naphthalen-1-yl-1H-pyrrol-2-yl)-4-oxobutanamide;2-[(4-fluorophenyl)methyl]-N-[(1E,2S)-1-(2-methylideneoxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-oxo-4-(1H-pyrrol-2-yl)butanamide
CID 90918710
propan-2-yl (4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 91069567
(2S)-N-[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-cyclopropyl-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)propanamide
CID 170011423
N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide
CID 145343826
methoxymethane;3-naphthalen-1-yl-N-[2-oxo-2-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]ethyl]-2-[(2-phenylacetyl)amino]propanamide
CID 145401650
benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxocyclopentylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
CID 59016397
N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]quinoline-2-carboxamide
CID 145343717
N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1H-indazole-3-carboxamide
CID 145343816

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-naphthalen-1-yl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-N-[(2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2R)-2-(2-naphthalen-1-yl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-N-[(2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide (CID 90746844) is (2R)-2-(2-naphthalen-1-yl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-N-[(2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-(2-naphthalen-1-yl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-N-[(2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2R)-2-(2-naphthalen-1-yl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-N-[(2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide is O=C1OCCC1=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](Cc1ccccc1)n1ccc2cc(-c3cccc4ccccc34)[nH]c2c1=O.
What is the InChIKey of (2R)-2-(2-naphthalen-1-yl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-N-[(2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide?
The InChIKey is JTIAUCXNUKZZBT-ZSHICZCASA-N. The full InChI is InChI=1S/C37H34N4O5/c42-34-26(13-16-38-34)20-28(21-27-15-18-46-37(27)45)39-35(43)32(19-23-7-2-1-3-8-23)41-17-14-25-22-31(40-33(25)36(41)44)30-12-6-10-24-9-4-5-11-29(24)30/h1-12,14,17,21-22,26,28,32,40H,13,15-16,18-20H2,(H,38,42)(H,39,43)/t26-,28-,32+/m0/s1.
What are the key properties of (2R)-2-(2-naphthalen-1-yl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-N-[(2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide?
(2R)-2-(2-naphthalen-1-yl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-N-[(2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide has a molecular weight of 614.70 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-naphthalen-1-yl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-N-[(2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 90746844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).