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

C29H29F2N5O5 — CID 162479219

IUPAC(2S,4S)-N-[(2S)-1-cyano-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide
SMILESN#CC(O)[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/C29H29F2N5O5/c30-29(31)41-25-8-4-7-20-19(25)13-22(34-20)28(40)36-15-18(16-5-2-1-3-6-16)12-23(36)27(39)35-21(24(37)14-32)11-17-9-10-33-26(17)38/h1-8,13,17-18,21,23-24,29,34,37H,9-12,15H2,(H,33,38)(H,35,39)/t17-,18+,21-,23-,24?/m0/s1
InChIKeyCERHGHZNLYRHTC-PCISZUPDSA-N
MW565.58 g/mol
LogP2.66
Rot. Bonds9

About (2S,4S)-N-[(2S)-1-cyano-1-hydroxy-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-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide (PubChem CID 162479219) has the molecular formula C29H29F2N5O5 and a molecular weight of 565.58 g/mol. Its IUPAC name is (2S,4S)-N-[(2S)-1-cyano-1-hydroxy-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-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide
PubChem CID162479219
Molecular FormulaC29H29F2N5O5
Molecular Weight565.58 g/mol
Exact Mass565.21
IUPAC Name(2S,4S)-N-[(2S)-1-cyano-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide
SMILESN#CC(O)[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/C29H29F2N5O5/c30-29(31)41-25-8-4-7-20-19(25)13-22(34-20)28(40)36-15-18(16-5-2-1-3-6-16)12-23(36)27(39)35-21(24(37)14-32)11-17-9-10-33-26(17)38/h1-8,13,17-18,21,23-24,29,34,37H,9-12,15H2,(H,33,38)(H,35,39)/t17-,18+,21-,23-,24?/m0/s1
InChIKeyCERHGHZNLYRHTC-PCISZUPDSA-N
XLogP2.66
TPSA147.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.58
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(2S)-1-cyano-1-hydroxy-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-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide (CID 162479219) is (2S,4S)-N-[(2S)-1-cyano-1-hydroxy-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-hydroxy-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-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide is N#CC(O)[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-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-4-phenylpyrrolidine-2-carboxamide?
The InChIKey is CERHGHZNLYRHTC-PCISZUPDSA-N. The full InChI is InChI=1S/C29H29F2N5O5/c30-29(31)41-25-8-4-7-20-19(25)13-22(34-20)28(40)36-15-18(16-5-2-1-3-6-16)12-23(36)27(39)35-21(24(37)14-32)11-17-9-10-33-26(17)38/h1-8,13,17-18,21,23-24,29,34,37H,9-12,15H2,(H,33,38)(H,35,39)/t17-,18+,21-,23-,24?/m0/s1.
What are the key properties of (2S,4S)-N-[(2S)-1-cyano-1-hydroxy-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-hydroxy-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 565.58 g/mol, XLogP of 2.66, 9 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-hydroxy-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 162479219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).