N-[2-[4-[[2-[2-aminobutanoyl(propyl)amino]acetyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]-1-(3-methylhexanoyl)pyrrolidine-2-carboxamide

C35H47FN6O4 — CID 91494228

IUPACN-[2-[4-[[2-[2-aminobutanoyl(propyl)amino]acetyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]-1-(3-methylhexanoyl)pyrrolidine-2-carboxamide
SMILESCCCC(C)CC(=O)N1CCCC1C(=O)Nc1ccc2[nH]c(-c3ccc(NC(=O)CN(CCC)C(=O)C(N)CC)cc3)c(F)c2c1
InChIInChI=1S/C35H47FN6O4/c1-5-9-22(4)19-31(44)42-18-8-10-29(42)34(45)39-25-15-16-28-26(20-25)32(36)33(40-28)23-11-13-24(14-12-23)38-30(43)21-41(17-6-2)35(46)27(37)7-3/h11-16,20,22,27,29,40H,5-10,17-19,21,37H2,1-4H3,(H,38,43)(H,39,45)
InChIKeyKMGKRLJQARNOET-UHFFFAOYSA-N
MW634.80 g/mol
LogP5.64
Rot. Bonds14

About N-[2-[4-[[2-[2-aminobutanoyl(propyl)amino]acetyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]-1-(3-methylhexanoyl)pyrrolidine-2-carboxamide

N-[2-[4-[[2-[2-aminobutanoyl(propyl)amino]acetyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]-1-(3-methylhexanoyl)pyrrolidine-2-carboxamide (PubChem CID 91494228) has the molecular formula C35H47FN6O4 and a molecular weight of 634.80 g/mol. Its IUPAC name is N-[2-[4-[[2-[2-aminobutanoyl(propyl)amino]acetyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]-1-(3-methylhexanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[[2-[2-aminobutanoyl(propyl)amino]acetyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]-1-(3-methylhexanoyl)pyrrolidine-2-carboxamide
PubChem CID91494228
Molecular FormulaC35H47FN6O4
Molecular Weight634.80 g/mol
Exact Mass634.36
IUPAC NameN-[2-[4-[[2-[2-aminobutanoyl(propyl)amino]acetyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]-1-(3-methylhexanoyl)pyrrolidine-2-carboxamide
SMILESCCCC(C)CC(=O)N1CCCC1C(=O)Nc1ccc2[nH]c(-c3ccc(NC(=O)CN(CCC)C(=O)C(N)CC)cc3)c(F)c2c1
InChIInChI=1S/C35H47FN6O4/c1-5-9-22(4)19-31(44)42-18-8-10-29(42)34(45)39-25-15-16-28-26(20-25)32(36)33(40-28)23-11-13-24(14-12-23)38-30(43)21-41(17-6-2)35(46)27(37)7-3/h11-16,20,22,27,29,40H,5-10,17-19,21,37H2,1-4H3,(H,38,43)(H,39,45)
InChIKeyKMGKRLJQARNOET-UHFFFAOYSA-N
XLogP5.64
TPSA140.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.80
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[3-ethyl-2-[4-[[2-[(2-phenylacetyl)-propylamino]acetyl]amino]phenyl]-1H-indol-5-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 138604704
tert-butyl N-[(1S)-2-[butyl-[2-[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 155062825
tert-butyl N-[(1R)-2-[(2S)-2-[[3-fluoro-2-[4-[[2-[(2-phenylacetyl)-propylamino]acetyl]amino]phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 138604718
(2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[(2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 66833092
1-(2-cyclohex-2-en-1-ylacetyl)-N-[3-(3-methylphenyl)-2-[4-[[2-[(2-phenylacetyl)-propylamino]acetyl]amino]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide
CID 123602853
5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-2-[4-[[2-[(2-phenylacetyl)-propylamino]acetyl]amino]phenyl]-1H-indole-3-carboxylic acid
CID 138604698
methyl (3S)-3-[(2S)-2-[2-[3-fluoro-2-[4-[[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 148585204
tert-butyl-[(1S)-2-[(2S)-2-[[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 87173230
(2S)-1-acetyl-N-[4-[3-fluoro-5-[2-oxo-2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-acetyl-N-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 160752797
1-butanoyl-N-phenylpyrrolidine-2-carboxamide
CID 47156007
tert-butyl N-[(1S)-2-[(2S)-2-[[2-[4-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]-propylamino]acetyl]amino]phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 138604758
5-[(1-butanoylpyrrolidine-2-carbonyl)amino]-2-methylbenzoic acid
CID 119255170

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[2-[2-aminobutanoyl(propyl)amino]acetyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]-1-(3-methylhexanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[2-[4-[[2-[2-aminobutanoyl(propyl)amino]acetyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]-1-(3-methylhexanoyl)pyrrolidine-2-carboxamide (CID 91494228) is N-[2-[4-[[2-[2-aminobutanoyl(propyl)amino]acetyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]-1-(3-methylhexanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-[4-[[2-[2-aminobutanoyl(propyl)amino]acetyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]-1-(3-methylhexanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-[4-[[2-[2-aminobutanoyl(propyl)amino]acetyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]-1-(3-methylhexanoyl)pyrrolidine-2-carboxamide is CCCC(C)CC(=O)N1CCCC1C(=O)Nc1ccc2[nH]c(-c3ccc(NC(=O)CN(CCC)C(=O)C(N)CC)cc3)c(F)c2c1.
What is the InChIKey of N-[2-[4-[[2-[2-aminobutanoyl(propyl)amino]acetyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]-1-(3-methylhexanoyl)pyrrolidine-2-carboxamide?
The InChIKey is KMGKRLJQARNOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47FN6O4/c1-5-9-22(4)19-31(44)42-18-8-10-29(42)34(45)39-25-15-16-28-26(20-25)32(36)33(40-28)23-11-13-24(14-12-23)38-30(43)21-41(17-6-2)35(46)27(37)7-3/h11-16,20,22,27,29,40H,5-10,17-19,21,37H2,1-4H3,(H,38,43)(H,39,45).
What are the key properties of N-[2-[4-[[2-[2-aminobutanoyl(propyl)amino]acetyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]-1-(3-methylhexanoyl)pyrrolidine-2-carboxamide?
N-[2-[4-[[2-[2-aminobutanoyl(propyl)amino]acetyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]-1-(3-methylhexanoyl)pyrrolidine-2-carboxamide has a molecular weight of 634.80 g/mol, XLogP of 5.64, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[2-[2-aminobutanoyl(propyl)amino]acetyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]-1-(3-methylhexanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 91494228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).