4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[(2S,4S)-3,3,4-trimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-indole-2-carboxamide

C32H42FN5O5 — CID 166156747

IUPAC4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[(2S,4S)-3,3,4-trimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-indole-2-carboxamide
SMILESC=CC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1N(C(=O)[C@H](CC(C)C)NC(=O)c2cc3c(F)cccc3[nH]2)C[C@@H](C)C1(C)C
InChIInChI=1S/C32H42FN5O5/c1-7-26(39)23(14-19-11-12-34-28(19)40)36-30(42)27-32(5,6)18(4)16-38(27)31(43)25(13-17(2)3)37-29(41)24-15-20-21(33)9-8-10-22(20)35-24/h7-10,15,17-19,23,25,27,35H,1,11-14,16H2,2-6H3,(H,34,40)(H,36,42)(H,37,41)/t18-,19+,23+,25+,27-/m1/s1
InChIKeyJWMHIFCMXICRJW-OZIDXANZSA-N
MW595.72 g/mol
LogP3.09
Rot. Bonds11

About 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[(2S,4S)-3,3,4-trimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-indole-2-carboxamide

4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[(2S,4S)-3,3,4-trimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-indole-2-carboxamide (PubChem CID 166156747) has the molecular formula C32H42FN5O5 and a molecular weight of 595.72 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[(2S,4S)-3,3,4-trimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[(2S,4S)-3,3,4-trimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-indole-2-carboxamide
PubChem CID166156747
Molecular FormulaC32H42FN5O5
Molecular Weight595.72 g/mol
Exact Mass595.32
IUPAC Name4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[(2S,4S)-3,3,4-trimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-indole-2-carboxamide
SMILESC=CC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1N(C(=O)[C@H](CC(C)C)NC(=O)c2cc3c(F)cccc3[nH]2)C[C@@H](C)C1(C)C
InChIInChI=1S/C32H42FN5O5/c1-7-26(39)23(14-19-11-12-34-28(19)40)36-30(42)27-32(5,6)18(4)16-38(27)31(43)25(13-17(2)3)37-29(41)24-15-20-21(33)9-8-10-22(20)35-24/h7-10,15,17-19,23,25,27,35H,1,11-14,16H2,2-6H3,(H,34,40)(H,36,42)(H,37,41)/t18-,19+,23+,25+,27-/m1/s1
InChIKeyJWMHIFCMXICRJW-OZIDXANZSA-N
XLogP3.09
TPSA140.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.72
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[(2S,4S)-3,3,4-trimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[(1R,2S,5S)-2-[[4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 166156955
N-[(2S)-1-[(2S,4S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 166157111
N-[1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 167331680
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 166156948
4-fluoro-N-[(2S)-1-[[1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 166157014
N-[2-[(2S,4S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-1H-indole-2-carboxamide
CID 166156740
N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide
CID 177107686
sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate
CID 177107716
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide
CID 166157183
N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide
CID 177107700
N-[(2S)-1-[(2S,4S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide
CID 166157305
N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 163373492

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[(2S,4S)-3,3,4-trimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[(2S,4S)-3,3,4-trimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-indole-2-carboxamide (CID 166156747) is 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[(2S,4S)-3,3,4-trimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[(2S,4S)-3,3,4-trimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[(2S,4S)-3,3,4-trimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-indole-2-carboxamide is C=CC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1N(C(=O)[C@H](CC(C)C)NC(=O)c2cc3c(F)cccc3[nH]2)C[C@@H](C)C1(C)C.
What is the InChIKey of 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[(2S,4S)-3,3,4-trimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is JWMHIFCMXICRJW-OZIDXANZSA-N. The full InChI is InChI=1S/C32H42FN5O5/c1-7-26(39)23(14-19-11-12-34-28(19)40)36-30(42)27-32(5,6)18(4)16-38(27)31(43)25(13-17(2)3)37-29(41)24-15-20-21(33)9-8-10-22(20)35-24/h7-10,15,17-19,23,25,27,35H,1,11-14,16H2,2-6H3,(H,34,40)(H,36,42)(H,37,41)/t18-,19+,23+,25+,27-/m1/s1.
What are the key properties of 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[(2S,4S)-3,3,4-trimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-indole-2-carboxamide?
4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[(2S,4S)-3,3,4-trimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 595.72 g/mol, XLogP of 3.09, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[(2S,4S)-3,3,4-trimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 166156747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).