benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate

C23H29N3O4 — CID 143235785

IUPACbenzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate
SMILESCC1C=CC=CC1C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C23H29N3O4/c1-16-8-5-6-11-18(16)14-19(22(28)26-13-7-12-20(26)21(24)27)25-23(29)30-15-17-9-3-2-4-10-17/h2-6,8-11,16,18-20H,7,12-15H2,1H3,(H2,24,27)(H,25,29)/t16?,18?,19-,20+/m1/s1
InChIKeyYGCBLBVWMJSZAJ-HFPIOELMSA-N
MW411.50 g/mol
LogP2.53
Rot. Bonds7

About benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 143235785) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate
PubChem CID143235785
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Namebenzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate
SMILESCC1C=CC=CC1C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C23H29N3O4/c1-16-8-5-6-11-18(16)14-19(22(28)26-13-7-12-20(26)21(24)27)25-23(29)30-15-17-9-3-2-4-10-17/h2-6,8-11,16,18-20H,7,12-15H2,1H3,(H2,24,27)(H,25,29)/t16?,18?,19-,20+/m1/s1
InChIKeyYGCBLBVWMJSZAJ-HFPIOELMSA-N
XLogP2.53
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58683515
benzyl N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59188244
benzyl N-[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 56845611
(3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 102601946
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
tert-butyl (2S)-1-[3-acetyloxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 138597495
tert-butyl (2S)-1-[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carboxylate
CID 18600514
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
benzyl (2R)-1-[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 67565053
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
(2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 6992428
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylic acid
CID 175504449

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate (CID 143235785) is benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate is CC1C=CC=CC1C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is YGCBLBVWMJSZAJ-HFPIOELMSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-16-8-5-6-11-18(16)14-19(22(28)26-13-7-12-20(26)21(24)27)25-23(29)30-15-17-9-3-2-4-10-17/h2-6,8-11,16,18-20H,7,12-15H2,1H3,(H2,24,27)(H,25,29)/t16?,18?,19-,20+/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 411.50 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(6-methylcyclohexa-2,4-dien-1-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 143235785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).