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

C46H50N6O8 — CID 138604698

IUPAC5-[[(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
SMILESCCCN(CC(=O)Nc1ccc(-c2[nH]c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)cc3c2C(=O)O)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C46H50N6O8/c1-5-24-51(38(54)26-29-13-8-6-9-14-29)28-37(53)47-32-20-18-31(19-21-32)40-39(44(57)58)34-27-33(22-23-35(34)49-40)48-42(55)36-17-12-25-52(36)43(56)41(30-15-10-7-11-16-30)50-45(59)60-46(2,3)4/h6-11,13-16,18-23,27,36,41,49H,5,12,17,24-26,28H2,1-4H3,(H,47,53)(H,48,55)(H,50,59)(H,57,58)/t36-,41+/m0/s1
InChIKeyBHLZDNIHZGWDRD-QDXHGFHVSA-N
MW814.94 g/mol
LogP7.15
Rot. Bonds14

About 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

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 (PubChem CID 138604698) has the molecular formula C46H50N6O8 and a molecular weight of 814.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID138604698
Molecular FormulaC46H50N6O8
Molecular Weight814.94 g/mol
Exact Mass814.37
IUPAC Name5-[[(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
SMILESCCCN(CC(=O)Nc1ccc(-c2[nH]c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)cc3c2C(=O)O)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C46H50N6O8/c1-5-24-51(38(54)26-29-13-8-6-9-14-29)28-37(53)47-32-20-18-31(19-21-32)40-39(44(57)58)34-27-33(22-23-35(34)49-40)48-42(55)36-17-12-25-52(36)43(56)41(30-15-10-7-11-16-30)50-45(59)60-46(2,3)4/h6-11,13-16,18-23,27,36,41,49H,5,12,17,24-26,28H2,1-4H3,(H,47,53)(H,48,55)(H,50,59)(H,57,58)/t36-,41+/m0/s1
InChIKeyBHLZDNIHZGWDRD-QDXHGFHVSA-N
XLogP7.15
TPSA190.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.94
LogP ≤ 57.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

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
5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-2-[4-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indole-3-carboxylic acid
CID 87113738
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)-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-[(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
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
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
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
(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
[2-[(2S)-2-[[4-[5-[[(2S)-1-[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 138592241
tert-butyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 118348638
tert-butyl N-[(1S)-2-[(2S)-2-[[4-(5-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 88573716

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(CC(=O)Nc1ccc(-c2[nH]c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)cc3c2C(=O)O)cc1)C(=O)Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is BHLZDNIHZGWDRD-QDXHGFHVSA-N. The full InChI is InChI=1S/C46H50N6O8/c1-5-24-51(38(54)26-29-13-8-6-9-14-29)28-37(53)47-32-20-18-31(19-21-32)40-39(44(57)58)34-27-33(22-23-35(34)49-40)48-42(55)36-17-12-25-52(36)43(56)41(30-15-10-7-11-16-30)50-45(59)60-46(2,3)4/h6-11,13-16,18-23,27,36,41,49H,5,12,17,24-26,28H2,1-4H3,(H,47,53)(H,48,55)(H,50,59)(H,57,58)/t36-,41+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 814.94 g/mol, XLogP of 7.15, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138604698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).