(1R,2S,3R,4S)-3-[[2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C28H30N4O4 — CID 139969921

IUPAC(1R,2S,3R,4S)-3-[[2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCON=C1C[C@@H](CC(=O)N[C@H]2[C@@H](C(N)=O)[C@H]3C=C[C@@H]2C3)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C28H30N4O4/c1-36-31-22-14-23(15-24(33)30-26-21-12-11-20(13-21)25(26)27(29)34)32(16-22)28(35)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-12,20-21,23,25-26H,13-16H2,1H3,(H2,29,34)(H,30,33)/t20-,21+,23-,25-,26+/m0/s1
InChIKeyNJFAEHNZZAYKFC-SCKNTPHJSA-N
MW486.57 g/mol
LogP2.75
Rot. Bonds7

About (1R,2S,3R,4S)-3-[[2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2S,3R,4S)-3-[[2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 139969921) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[[2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[[2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID139969921
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name(1R,2S,3R,4S)-3-[[2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCON=C1C[C@@H](CC(=O)N[C@H]2[C@@H](C(N)=O)[C@H]3C=C[C@@H]2C3)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C28H30N4O4/c1-36-31-22-14-23(15-24(33)30-26-21-12-11-20(13-21)25(26)27(29)34)32(16-22)28(35)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-12,20-21,23,25-26H,13-16H2,1H3,(H2,29,34)(H,30,33)/t20-,21+,23-,25-,26+/m0/s1
InChIKeyNJFAEHNZZAYKFC-SCKNTPHJSA-N
XLogP2.75
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide
CID 140538982
methyl 2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetate
CID 140538983
[(2S,4Z)-2-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58585497
N-(1-hydroxypropan-2-yl)-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide
CID 139969868
[(2S,4Z)-2-(2-hydroxyethyl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58585499
N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide
CID 139969952
2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 139969973
N-(2-amino-2-oxoethyl)-2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]acetamide
CID 139969950
2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]-N-methylacetamide
CID 139969842
2-[(4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1-morpholin-4-ylethanone
CID 10047811
N-[(2R)-2-hydroxy-2-phenylethyl]-3-[(2R,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]propanamide
CID 87667337
(2S,4E)-N'-hydroxy-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboximidamide
CID 86614668

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[[2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2S,3R,4S)-3-[[2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 139969921) is (1R,2S,3R,4S)-3-[[2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2S,3R,4S)-3-[[2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2S,3R,4S)-3-[[2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CON=C1C[C@@H](CC(=O)N[C@H]2[C@@H](C(N)=O)[C@H]3C=C[C@@H]2C3)N(C(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of (1R,2S,3R,4S)-3-[[2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is NJFAEHNZZAYKFC-SCKNTPHJSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-36-31-22-14-23(15-24(33)30-26-21-12-11-20(13-21)25(26)27(29)34)32(16-22)28(35)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-12,20-21,23,25-26H,13-16H2,1H3,(H2,29,34)(H,30,33)/t20-,21+,23-,25-,26+/m0/s1.
What are the key properties of (1R,2S,3R,4S)-3-[[2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2S,3R,4S)-3-[[2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 486.57 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[[2-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 139969921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).