1-[[(1S,3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-3-phenylurea

C20H27N5O2 — CID 11717646

IUPAC1-[[(1S,3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-3-phenylurea
SMILESN#C[C@@H]1CCCN1C(=O)CN[C@@H]1CC[C@H](CNC(=O)Nc2ccccc2)C1
InChIInChI=1S/C20H27N5O2/c21-12-18-7-4-10-25(18)19(26)14-22-17-9-8-15(11-17)13-23-20(27)24-16-5-2-1-3-6-16/h1-3,5-6,15,17-18,22H,4,7-11,13-14H2,(H2,23,24,27)/t15-,17+,18-/m0/s1
InChIKeyFYUYSZWTRRMUHA-JQHSSLGASA-N
MW369.47 g/mol
LogP2.08
Rot. Bonds6

About 1-[[(1S,3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-3-phenylurea

1-[[(1S,3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-3-phenylurea (PubChem CID 11717646) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[[(1S,3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[(1S,3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-3-phenylurea
PubChem CID11717646
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name1-[[(1S,3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-3-phenylurea
SMILESN#C[C@@H]1CCCN1C(=O)CN[C@@H]1CC[C@H](CNC(=O)Nc2ccccc2)C1
InChIInChI=1S/C20H27N5O2/c21-12-18-7-4-10-25(18)19(26)14-22-17-9-8-15(11-17)13-23-20(27)24-16-5-2-1-3-6-16/h1-3,5-6,15,17-18,22H,4,7-11,13-14H2,(H2,23,24,27)/t15-,17+,18-/m0/s1
InChIKeyFYUYSZWTRRMUHA-JQHSSLGASA-N
XLogP2.08
TPSA97.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]benzamide
CID 11667534
1-[2-[[3-(phenylsulfanylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 21109971
(2S)-1-[2-[[(1R,3S)-3-(1,3-dihydroisoindol-2-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 11588381
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
1-[[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]cyclopentyl]methyl]pyrrole-2-carbonitrile
CID 18453339
6-[[(3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methylamino]pyridine-3-carbonitrile
CID 69483338
N-[[(1R,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 11655491
(2S)-1-[2-[[(1S,3R)-3-[[(5-isocyano-2-pyridinyl)amino]methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 58885101
N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]benzenesulfonamide;hydrochloride
CID 70120599
1-[[(3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]imidazole-4,5-dicarbonitrile
CID 68830071
(3aS,6aR)-5-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N,N-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;acetic acid;toluene
CID 143839255
trans-(1S,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2,4,5-trifluorophenyl)cyclopentane-1-carboxamide
CID 68829649

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-3-phenylurea?
The IUPAC name of 1-[[(1S,3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-3-phenylurea (CID 11717646) is 1-[[(1S,3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[(1S,3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[(1S,3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-3-phenylurea is N#C[C@@H]1CCCN1C(=O)CN[C@@H]1CC[C@H](CNC(=O)Nc2ccccc2)C1.
What is the InChIKey of 1-[[(1S,3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-3-phenylurea?
The InChIKey is FYUYSZWTRRMUHA-JQHSSLGASA-N. The full InChI is InChI=1S/C20H27N5O2/c21-12-18-7-4-10-25(18)19(26)14-22-17-9-8-15(11-17)13-23-20(27)24-16-5-2-1-3-6-16/h1-3,5-6,15,17-18,22H,4,7-11,13-14H2,(H2,23,24,27)/t15-,17+,18-/m0/s1.
What are the key properties of 1-[[(1S,3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-3-phenylurea?
1-[[(1S,3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-3-phenylurea has a molecular weight of 369.47 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,3R)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-3-phenylurea is sourced from PubChem (CID 11717646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).