(2S)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide

C23H33N3O4 — CID 11943754

IUPAC(2S)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide
SMILESC[C@@H](C(=O)NC(=O)NC1CCCCC1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H33N3O4/c1-16(22(27)25-23(28)24-18-7-3-2-4-8-18)26-12-5-9-19(26)17-10-11-20-21(15-17)30-14-6-13-29-20/h10-11,15-16,18-19H,2-9,12-14H2,1H3,(H2,24,25,27,28)/t16-,19+/m0/s1
InChIKeyOWOBMBYGKWKREV-QFBILLFUSA-N
MW415.53 g/mol
LogP3.53
Rot. Bonds4

About (2S)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide

(2S)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide (PubChem CID 11943754) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is (2S)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide
PubChem CID11943754
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name(2S)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide
SMILESC[C@@H](C(=O)NC(=O)NC1CCCCC1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H33N3O4/c1-16(22(27)25-23(28)24-18-7-3-2-4-8-18)26-12-5-9-19(26)17-10-11-20-21(15-17)30-14-6-13-29-20/h10-11,15-16,18-19H,2-9,12-14H2,1H3,(H2,24,25,27,28)/t16-,19+/m0/s1
InChIKeyOWOBMBYGKWKREV-QFBILLFUSA-N
XLogP3.53
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclohexylcarbamoyl)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 9444099
(2R)-N-(3-acetylphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide
CID 11943714
(2R)-N-(2-chloro-4-fluorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide
CID 11943722
(2R)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)propanamide
CID 11943760
(2S)-N-(cyclopentylcarbamoyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 8988675
(2R)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 40792196
N-(cyclopropylcarbamoyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 46802404
(2R)-N-(3-cyanothiophen-2-yl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanamide
CID 40799838
(2R)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propanamide
CID 11933934
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one
CID 124733339
N-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 11943770
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7871968

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide?
The IUPAC name of (2S)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide (CID 11943754) is (2S)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide is C[C@@H](C(=O)NC(=O)NC1CCCCC1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of (2S)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide?
The InChIKey is OWOBMBYGKWKREV-QFBILLFUSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-16(22(27)25-23(28)24-18-7-3-2-4-8-18)26-12-5-9-19(26)17-10-11-20-21(15-17)30-14-6-13-29-20/h10-11,15-16,18-19H,2-9,12-14H2,1H3,(H2,24,25,27,28)/t16-,19+/m0/s1.
What are the key properties of (2S)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide?
(2S)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide has a molecular weight of 415.53 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide is sourced from PubChem (CID 11943754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).