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

C45H49FN6O6 — CID 138604718

IUPACtert-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
SMILESCCCN(CC(=O)Nc1ccc(-c2[nH]c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)cc3c2F)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C45H49FN6O6/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(46)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)50-44(57)58-45(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,50,57)/t36-,41+/m0/s1
InChIKeyBOJDYLJRSBXNAU-QDXHGFHVSA-N
MW788.92 g/mol
LogP7.59
Rot. Bonds13

About 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

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 (PubChem CID 138604718) has the molecular formula C45H49FN6O6 and a molecular weight of 788.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID138604718
Molecular FormulaC45H49FN6O6
Molecular Weight788.92 g/mol
Exact Mass788.37
IUPAC Nametert-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
SMILESCCCN(CC(=O)Nc1ccc(-c2[nH]c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)cc3c2F)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C45H49FN6O6/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(46)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)50-44(57)58-45(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,50,57)/t36-,41+/m0/s1
InChIKeyBOJDYLJRSBXNAU-QDXHGFHVSA-N
XLogP7.59
TPSA152.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.92
LogP ≤ 57.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[(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-[(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
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
(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
(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
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
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
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
[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-[(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(CC(=O)Nc1ccc(-c2[nH]c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)cc3c2F)cc1)C(=O)Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is BOJDYLJRSBXNAU-QDXHGFHVSA-N. The full InChI is InChI=1S/C45H49FN6O6/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(46)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)50-44(57)58-45(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,50,57)/t36-,41+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 788.92 g/mol, XLogP of 7.59, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138604718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).