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

C47H51N5O4 — CID 123602853

IUPAC1-(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
SMILESCCCN(CC(=O)Nc1ccc(-c2[nH]c3ccc(NC(=O)C4CCCN4C(=O)CC4C=CCCC4)cc3c2-c2cccc(C)c2)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C47H51N5O4/c1-3-25-51(43(54)28-33-13-6-4-7-14-33)31-42(53)48-37-21-19-35(20-22-37)46-45(36-17-10-12-32(2)27-36)39-30-38(23-24-40(39)50-46)49-47(56)41-18-11-26-52(41)44(55)29-34-15-8-5-9-16-34/h4,6-8,10,12-15,17,19-24,27,30,34,41,50H,3,5,9,11,16,18,25-26,28-29,31H2,1-2H3,(H,48,53)(H,49,56)
InChIKeyZBMIMFMBHQINDJ-UHFFFAOYSA-N
MW749.96 g/mol
LogP8.91
Rot. Bonds13

About 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

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 (PubChem CID 123602853) has the molecular formula C47H51N5O4 and a molecular weight of 749.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID123602853
Molecular FormulaC47H51N5O4
Molecular Weight749.96 g/mol
Exact Mass749.39
IUPAC Name1-(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
SMILESCCCN(CC(=O)Nc1ccc(-c2[nH]c3ccc(NC(=O)C4CCCN4C(=O)CC4C=CCCC4)cc3c2-c2cccc(C)c2)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C47H51N5O4/c1-3-25-51(43(54)28-33-13-6-4-7-14-33)31-42(53)48-37-21-19-35(20-22-37)46-45(36-17-10-12-32(2)27-36)39-30-38(23-24-40(39)50-46)49-47(56)41-18-11-26-52(41)44(55)29-34-15-8-5-9-16-34/h4,6-8,10,12-15,17,19-24,27,30,34,41,50H,3,5,9,11,16,18,25-26,28-29,31H2,1-2H3,(H,48,53)(H,49,56)
InChIKeyZBMIMFMBHQINDJ-UHFFFAOYSA-N
XLogP8.91
TPSA114.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.96
LogP ≤ 58.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
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
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
benzyl 5-[[4-[3-phenyl-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]-2,3-dihydropyrrole-1-carboxylate
CID 66833825
tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(3-methylphenyl)-5-[[(2S)-1-[(2R)-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 87173302
benzyl (2S)-2-[2-[3-phenyl-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carboxylate
CID 153106684
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
1-(2-cyclopent-2-en-1-ylacetyl)-N-phenylpyrrolidine-2-carboxamide
CID 47022864
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
(2S)-1-[2-(3-methylphenyl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768846
(2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 58533068
1-butanoyl-N-phenylpyrrolidine-2-carboxamide
CID 47156007

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(CC(=O)Nc1ccc(-c2[nH]c3ccc(NC(=O)C4CCCN4C(=O)CC4C=CCCC4)cc3c2-c2cccc(C)c2)cc1)C(=O)Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is ZBMIMFMBHQINDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51N5O4/c1-3-25-51(43(54)28-33-13-6-4-7-14-33)31-42(53)48-37-21-19-35(20-22-37)46-45(36-17-10-12-32(2)27-36)39-30-38(23-24-40(39)50-46)49-47(56)41-18-11-26-52(41)44(55)29-34-15-8-5-9-16-34/h4,6-8,10,12-15,17,19-24,27,30,34,41,50H,3,5,9,11,16,18,25-26,28-29,31H2,1-2H3,(H,48,53)(H,49,56).
What are the key properties of 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?
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 has a molecular weight of 749.96 g/mol, XLogP of 8.91, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123602853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).