(2S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide

C32H35F2N5O4 — CID 167557172

IUPAC(2S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide
SMILESCCNC(C#N)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1CC(c2ccccc2)CN1C(=O)c1cc2c(OC(F)F)cccc2[nH]1
InChIInChI=1S/C32H35F2N5O4/c1-2-36-26(17-35)24(14-20-10-6-12-28(20)40)38-30(41)27-15-21(19-8-4-3-5-9-19)18-39(27)31(42)25-16-22-23(37-25)11-7-13-29(22)43-32(33)34/h3-5,7-9,11,13,16,20-21,24,26-27,32,36-37H,2,6,10,12,14-15,18H2,1H3,(H,38,41)/t20-,21?,24-,26?,27-/m0/s1
InChIKeyDDUOQHQCVXZHFX-GCVQYRMPSA-N
MW591.66 g/mol
LogP4.51
Rot. Bonds11

About (2S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide (PubChem CID 167557172) has the molecular formula C32H35F2N5O4 and a molecular weight of 591.66 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide
PubChem CID167557172
Molecular FormulaC32H35F2N5O4
Molecular Weight591.66 g/mol
Exact Mass591.27
IUPAC Name(2S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide
SMILESCCNC(C#N)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1CC(c2ccccc2)CN1C(=O)c1cc2c(OC(F)F)cccc2[nH]1
InChIInChI=1S/C32H35F2N5O4/c1-2-36-26(17-35)24(14-20-10-6-12-28(20)40)38-30(41)27-15-21(19-8-4-3-5-9-19)18-39(27)31(42)25-16-22-23(37-25)11-7-13-29(22)43-32(33)34/h3-5,7-9,11,13,16,20-21,24,26-27,32,36-37H,2,6,10,12,14-15,18H2,1H3,(H,38,41)/t20-,21?,24-,26?,27-/m0/s1
InChIKeyDDUOQHQCVXZHFX-GCVQYRMPSA-N
XLogP4.51
TPSA127.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.66
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-cyano-1-(ethylamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide
CID 162479382
N-[1-cyano-1-hydroxy-3-(2-oxocyclopentyl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide
CID 162261881
N-[1-cyano-1-(ethylamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide
CID 159548540
(2S,4S)-N-[(2S)-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide
CID 163931512
(2S,4S)-N-[(2S)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide
CID 166892906
(2S,4S)-N-[(1S)-1-cyano-2-(2-oxocyclopentyl)ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-pyridin-3-ylpyrrolidine-2-carboxamide
CID 167588265
(2S,4S)-N-[(1R,2S)-1-cyano-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide
CID 162396226
(2S,4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
CID 163861462
(2S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide
CID 162396189
N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-aza-5-silaspiro[4.4]nonane-3-carboxamide
CID 163967982
(2S)-2-[[(2S,4S)-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoyl cyanide
CID 172510954
methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate
CID 163810900

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide (CID 167557172) is (2S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide is CCNC(C#N)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1CC(c2ccccc2)CN1C(=O)c1cc2c(OC(F)F)cccc2[nH]1.
What is the InChIKey of (2S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide?
The InChIKey is DDUOQHQCVXZHFX-GCVQYRMPSA-N. The full InChI is InChI=1S/C32H35F2N5O4/c1-2-36-26(17-35)24(14-20-10-6-12-28(20)40)38-30(41)27-15-21(19-8-4-3-5-9-19)18-39(27)31(42)25-16-22-23(37-25)11-7-13-29(22)43-32(33)34/h3-5,7-9,11,13,16,20-21,24,26-27,32,36-37H,2,6,10,12,14-15,18H2,1H3,(H,38,41)/t20-,21?,24-,26?,27-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide has a molecular weight of 591.66 g/mol, XLogP of 4.51, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 167557172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).