tert-butyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2H-pyran-2-yl)ethyl]carbamate

C51H60N8O7 — CID 140579167

IUPACtert-butyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2H-pyran-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(-c4cnc([C@@H]5CCCN5C[C@@H](NC(=O)OC(C)(C)C)C5C=CC=CO5)[nH]4)cc3)cc2c1)c1ccccc1
InChIInChI=1S/C51H60N8O7/c1-50(2,3)65-48(62)56-40(43-18-10-11-27-64-43)31-58-25-12-16-41(58)45-52-30-39(55-45)33-21-19-32(20-22-33)38-29-35-28-36(23-24-37(35)54-38)53-46(60)42-17-13-26-59(42)47(61)44(34-14-8-7-9-15-34)57-49(63)66-51(4,5)6/h7-11,14-15,18-24,27-30,40-44,54H,12-13,16-17,25-26,31H2,1-6H3,(H,52,55)(H,53,60)(H,56,62)(H,57,63)/t40-,41+,42+,43?,44-/m1/s1
InChIKeyAOMVCTKYWBSQDM-NLZNYNQXSA-N
MW897.09 g/mol
LogP8.92
Rot. Bonds12

About tert-butyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2H-pyran-2-yl)ethyl]carbamate

tert-butyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2H-pyran-2-yl)ethyl]carbamate (PubChem CID 140579167) has the molecular formula C51H60N8O7 and a molecular weight of 897.09 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2H-pyran-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2H-pyran-2-yl)ethyl]carbamate
PubChem CID140579167
Molecular FormulaC51H60N8O7
Molecular Weight897.09 g/mol
Exact Mass896.46
IUPAC Nametert-butyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2H-pyran-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(-c4cnc([C@@H]5CCCN5C[C@@H](NC(=O)OC(C)(C)C)C5C=CC=CO5)[nH]4)cc3)cc2c1)c1ccccc1
InChIInChI=1S/C51H60N8O7/c1-50(2,3)65-48(62)56-40(43-18-10-11-27-64-43)31-58-25-12-16-41(58)45-52-30-39(55-45)33-21-19-32(20-22-33)38-29-35-28-36(23-24-37(35)54-38)53-46(60)42-17-13-26-59(42)47(61)44(34-14-8-7-9-15-34)57-49(63)66-51(4,5)6/h7-11,14-15,18-24,27-30,40-44,54H,12-13,16-17,25-26,31H2,1-6H3,(H,52,55)(H,53,60)(H,56,62)(H,57,63)/t40-,41+,42+,43?,44-/m1/s1
InChIKeyAOMVCTKYWBSQDM-NLZNYNQXSA-N
XLogP8.92
TPSA183.01 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.09
LogP ≤ 58.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2H-pyran-2-yl)ethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

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
[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-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1,3-oxazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 72722629
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
tert-butyl-[(1R)-1-(4-fluorophenyl)-2-[(2S)-2-[[4-[5-[[1-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid
CID 87173231
tert-butyl (3R)-3-(4-fluorophenyl)-4-[(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]-4-oxobutanoate
CID 155062733
tert-butyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 70865629
(2S)-1-[(2R)-2-(3-methylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[1-[(2S)-2-(3-methylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 66697414
tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 70862852
tert-butyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 59166364
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
[2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[5-[[(2S)-1-[2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamic acid
CID 138592303

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2H-pyran-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2H-pyran-2-yl)ethyl]carbamate (CID 140579167) is tert-butyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2H-pyran-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2H-pyran-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2H-pyran-2-yl)ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(-c4cnc([C@@H]5CCCN5C[C@@H](NC(=O)OC(C)(C)C)C5C=CC=CO5)[nH]4)cc3)cc2c1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2H-pyran-2-yl)ethyl]carbamate?
The InChIKey is AOMVCTKYWBSQDM-NLZNYNQXSA-N. The full InChI is InChI=1S/C51H60N8O7/c1-50(2,3)65-48(62)56-40(43-18-10-11-27-64-43)31-58-25-12-16-41(58)45-52-30-39(55-45)33-21-19-32(20-22-33)38-29-35-28-36(23-24-37(35)54-38)53-46(60)42-17-13-26-59(42)47(61)44(34-14-8-7-9-15-34)57-49(63)66-51(4,5)6/h7-11,14-15,18-24,27-30,40-44,54H,12-13,16-17,25-26,31H2,1-6H3,(H,52,55)(H,53,60)(H,56,62)(H,57,63)/t40-,41+,42+,43?,44-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2H-pyran-2-yl)ethyl]carbamate?
tert-butyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2H-pyran-2-yl)ethyl]carbamate has a molecular weight of 897.09 g/mol, XLogP of 8.92, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2H-pyran-2-yl)ethyl]carbamate is sourced from PubChem (CID 140579167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).