N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide

C29H34F2N6O4 — CID 3866090

IUPACN-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)CC(=O)N1CCC(NC(=O)Nc2ccc(F)cc2F)C1C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C29H34F2N6O4/c1-29(2,3)14-24(38)37-11-10-22(36-28(41)35-21-9-8-17(30)13-19(21)31)25(37)27(40)34-23(26(32)39)12-16-15-33-20-7-5-4-6-18(16)20/h4-9,13,15,22-23,25,33H,10-12,14H2,1-3H3,(H2,32,39)(H,34,40)(H2,35,36,41)
InChIKeyFNWZLYFHNZAPEV-UHFFFAOYSA-N
MW568.63 g/mol
LogP3.19
Rot. Bonds8

About N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide

N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide (PubChem CID 3866090) has the molecular formula C29H34F2N6O4 and a molecular weight of 568.63 g/mol. Its IUPAC name is N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
PubChem CID3866090
Molecular FormulaC29H34F2N6O4
Molecular Weight568.63 g/mol
Exact Mass568.26
IUPAC NameN-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)CC(=O)N1CCC(NC(=O)Nc2ccc(F)cc2F)C1C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C29H34F2N6O4/c1-29(2,3)14-24(38)37-11-10-22(36-28(41)35-21-9-8-17(30)13-19(21)31)25(37)27(40)34-23(26(32)39)12-16-15-33-20-7-5-4-6-18(16)20/h4-9,13,15,22-23,25,33H,10-12,14H2,1-3H3,(H2,32,39)(H,34,40)(H2,35,36,41)
InChIKeyFNWZLYFHNZAPEV-UHFFFAOYSA-N
XLogP3.19
TPSA149.42 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 53.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

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(2S)-N-[1-cyano-2-(1H-indol-3-yl)ethyl]-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;2,2,2-trifluoroacetamide
CID 170631640
1-acetyl-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylsulfonylpiperazine-2-carboxamide
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CID 11882034
1-(2,4-difluorophenyl)-3-[2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]urea
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N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(3,5-dimethoxyphenyl)carbamoylamino]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 3799608
(2S,3R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3-methoxyphenyl)carbamoylamino]-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
CID 162803973

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide (CID 3866090) is N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide is CC(C)(C)CC(=O)N1CCC(NC(=O)Nc2ccc(F)cc2F)C1C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O.
What is the InChIKey of N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide?
The InChIKey is FNWZLYFHNZAPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N6O4/c1-29(2,3)14-24(38)37-11-10-22(36-28(41)35-21-9-8-17(30)13-19(21)31)25(37)27(40)34-23(26(32)39)12-16-15-33-20-7-5-4-6-18(16)20/h4-9,13,15,22-23,25,33H,10-12,14H2,1-3H3,(H2,32,39)(H,34,40)(H2,35,36,41).
What are the key properties of N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide?
N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide has a molecular weight of 568.63 g/mol, XLogP of 3.19, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 3866090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).