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

C31H34F2N6O4 — CID 162479034

IUPAC(2S,4S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide
SMILESCCNC(C#N)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)c1cc2c(OC(F)F)cccc2[nH]1
InChIInChI=1S/C31H34F2N6O4/c1-2-35-25(16-34)23(13-19-11-12-36-28(19)40)38-29(41)26-14-20(18-7-4-3-5-8-18)17-39(26)30(42)24-15-21-22(37-24)9-6-10-27(21)43-31(32)33/h3-10,15,19-20,23,25-26,31,35,37H,2,11-14,17H2,1H3,(H,36,40)(H,38,41)/t19-,20+,23-,25?,26-/m0/s1
InChIKeyQVUDMZYRODIDBE-ASDUDKHMSA-N
MW592.65 g/mol
LogP3.28
Rot. Bonds11

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

(2S,4S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide (PubChem CID 162479034) has the molecular formula C31H34F2N6O4 and a molecular weight of 592.65 g/mol. Its IUPAC name is (2S,4S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide
PubChem CID162479034
Molecular FormulaC31H34F2N6O4
Molecular Weight592.65 g/mol
Exact Mass592.26
IUPAC Name(2S,4S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide
SMILESCCNC(C#N)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)c1cc2c(OC(F)F)cccc2[nH]1
InChIInChI=1S/C31H34F2N6O4/c1-2-35-25(16-34)23(13-19-11-12-36-28(19)40)38-29(41)26-14-20(18-7-4-3-5-8-18)17-39(26)30(42)24-15-21-22(37-24)9-6-10-27(21)43-31(32)33/h3-10,15,19-20,23,25-26,31,35,37H,2,11-14,17H2,1H3,(H,36,40)(H,38,41)/t19-,20+,23-,25?,26-/m0/s1
InChIKeyQVUDMZYRODIDBE-ASDUDKHMSA-N
XLogP3.28
TPSA139.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.65
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide (CID 162479034) is (2S,4S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide is CCNC(C#N)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)c1cc2c(OC(F)F)cccc2[nH]1.
What is the InChIKey of (2S,4S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide?
The InChIKey is QVUDMZYRODIDBE-ASDUDKHMSA-N. The full InChI is InChI=1S/C31H34F2N6O4/c1-2-35-25(16-34)23(13-19-11-12-36-28(19)40)38-29(41)26-14-20(18-7-4-3-5-8-18)17-39(26)30(42)24-15-21-22(37-24)9-6-10-27(21)43-31(32)33/h3-10,15,19-20,23,25-26,31,35,37H,2,11-14,17H2,1H3,(H,36,40)(H,38,41)/t19-,20+,23-,25?,26-/m0/s1.
What are the key properties of (2S,4S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide?
(2S,4S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide has a molecular weight of 592.65 g/mol, XLogP of 3.28, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(2S)-1-cyano-1-(ethylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 162479034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).