(2S)-N-[3-ethyl-2-[4-[[2-[(2-phenylacetyl)-propylamino]acetyl]amino]phenyl]-1H-indol-5-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

C42H45N5O4 — CID 138604704

IUPAC(2S)-N-[3-ethyl-2-[4-[[2-[(2-phenylacetyl)-propylamino]acetyl]amino]phenyl]-1H-indol-5-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
SMILESCCCN(CC(=O)Nc1ccc(-c2[nH]c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)cc3c2CC)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C42H45N5O4/c1-3-23-46(39(49)25-29-12-7-5-8-13-29)28-38(48)43-32-19-17-31(18-20-32)41-34(4-2)35-27-33(21-22-36(35)45-41)44-42(51)37-16-11-24-47(37)40(50)26-30-14-9-6-10-15-30/h5-10,12-15,17-22,27,37,45H,3-4,11,16,23-26,28H2,1-2H3,(H,43,48)(H,44,51)/t37-/m0/s1
InChIKeyVZWPTGOPXKKHDL-QNGWXLTQSA-N
MW683.85 g/mol
LogP6.99
Rot. Bonds13

About (2S)-N-[3-ethyl-2-[4-[[2-[(2-phenylacetyl)-propylamino]acetyl]amino]phenyl]-1H-indol-5-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[3-ethyl-2-[4-[[2-[(2-phenylacetyl)-propylamino]acetyl]amino]phenyl]-1H-indol-5-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (PubChem CID 138604704) has the molecular formula C42H45N5O4 and a molecular weight of 683.85 g/mol. Its IUPAC name is (2S)-N-[3-ethyl-2-[4-[[2-[(2-phenylacetyl)-propylamino]acetyl]amino]phenyl]-1H-indol-5-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-ethyl-2-[4-[[2-[(2-phenylacetyl)-propylamino]acetyl]amino]phenyl]-1H-indol-5-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
PubChem CID138604704
Molecular FormulaC42H45N5O4
Molecular Weight683.85 g/mol
Exact Mass683.35
IUPAC Name(2S)-N-[3-ethyl-2-[4-[[2-[(2-phenylacetyl)-propylamino]acetyl]amino]phenyl]-1H-indol-5-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
SMILESCCCN(CC(=O)Nc1ccc(-c2[nH]c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)cc3c2CC)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C42H45N5O4/c1-3-23-46(39(49)25-29-12-7-5-8-13-29)28-38(48)43-32-19-17-31(18-20-32)41-34(4-2)35-27-33(21-22-36(35)45-41)44-42(51)37-16-11-24-47(37)40(50)26-30-14-9-6-10-15-30/h5-10,12-15,17-22,27,37,45H,3-4,11,16,23-26,28H2,1-2H3,(H,43,48)(H,44,51)/t37-/m0/s1
InChIKeyVZWPTGOPXKKHDL-QNGWXLTQSA-N
XLogP6.99
TPSA114.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.85
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
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
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-phenylacetyl)-N-[4-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 66833562
N-[4-[2-(dimethylamino)ethyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 136523262
(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
(2R)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 53326825
1-butanoyl-N-phenylpyrrolidine-2-carboxamide
CID 47156007
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
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-ethyl-2-[4-[[2-[(2-phenylacetyl)-propylamino]acetyl]amino]phenyl]-1H-indol-5-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (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) is (2S)-N-[3-ethyl-2-[4-[[2-[(2-phenylacetyl)-propylamino]acetyl]amino]phenyl]-1H-indol-5-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-ethyl-2-[4-[[2-[(2-phenylacetyl)-propylamino]acetyl]amino]phenyl]-1H-indol-5-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-ethyl-2-[4-[[2-[(2-phenylacetyl)-propylamino]acetyl]amino]phenyl]-1H-indol-5-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is CCCN(CC(=O)Nc1ccc(-c2[nH]c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)cc3c2CC)cc1)C(=O)Cc1ccccc1.
What is the InChIKey of (2S)-N-[3-ethyl-2-[4-[[2-[(2-phenylacetyl)-propylamino]acetyl]amino]phenyl]-1H-indol-5-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is VZWPTGOPXKKHDL-QNGWXLTQSA-N. The full InChI is InChI=1S/C42H45N5O4/c1-3-23-46(39(49)25-29-12-7-5-8-13-29)28-38(48)43-32-19-17-31(18-20-32)41-34(4-2)35-27-33(21-22-36(35)45-41)44-42(51)37-16-11-24-47(37)40(50)26-30-14-9-6-10-15-30/h5-10,12-15,17-22,27,37,45H,3-4,11,16,23-26,28H2,1-2H3,(H,43,48)(H,44,51)/t37-/m0/s1.
What are the key properties of (2S)-N-[3-ethyl-2-[4-[[2-[(2-phenylacetyl)-propylamino]acetyl]amino]phenyl]-1H-indol-5-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[3-ethyl-2-[4-[[2-[(2-phenylacetyl)-propylamino]acetyl]amino]phenyl]-1H-indol-5-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 683.85 g/mol, XLogP of 6.99, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-ethyl-2-[4-[[2-[(2-phenylacetyl)-propylamino]acetyl]amino]phenyl]-1H-indol-5-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 138604704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).