(3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide

C21H27N3O5 — CID 7554788

IUPAC(3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NC1CCCCC1
InChIInChI=1S/C21H27N3O5/c1-13(20(26)23-15-5-3-2-4-6-15)22-21(27)14-9-19(25)24(11-14)16-7-8-17-18(10-16)29-12-28-17/h7-8,10,13-15H,2-6,9,11-12H2,1H3,(H,22,27)(H,23,26)/t13-,14-/m0/s1
InChIKeyZKBRGDJUPLBXBZ-KBPBESRZSA-N
MW401.46 g/mol
LogP1.72
Rot. Bonds5

About (3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 7554788) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is (3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID7554788
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name(3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NC1CCCCC1
InChIInChI=1S/C21H27N3O5/c1-13(20(26)23-15-5-3-2-4-6-15)22-21(27)14-9-19(25)24(11-14)16-7-8-17-18(10-16)29-12-28-17/h7-8,10,13-15H,2-6,9,11-12H2,1H3,(H,22,27)(H,23,26)/t13-,14-/m0/s1
InChIKeyZKBRGDJUPLBXBZ-KBPBESRZSA-N
XLogP1.72
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 41102116
(3R)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]pyrrolidine-3-carboxamide
CID 41076221
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 4871220
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide
CID 4906200
N-cyclooctyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 42996336
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(2-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide
CID 4910805
1-(1,3-benzodioxol-5-yl)-N-[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 4901612
(3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrrolidine-3-carboxamide
CID 124826012
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 4837446
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 42654312
1-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 84503527
1-(1,3-benzodioxol-5-yl)-N-(1,1-diphenylpropan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 46432040

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 7554788) is (3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide is C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NC1CCCCC1.
What is the InChIKey of (3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ZKBRGDJUPLBXBZ-KBPBESRZSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-13(20(26)23-15-5-3-2-4-6-15)22-21(27)14-9-19(25)24(11-14)16-7-8-17-18(10-16)29-12-28-17/h7-8,10,13-15H,2-6,9,11-12H2,1H3,(H,22,27)(H,23,26)/t13-,14-/m0/s1.
What are the key properties of (3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 401.46 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 7554788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).