tert-butyl N-[(1R)-2-[(2S)-2-[[2-[5-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C52H58N8O8 — CID 162678200

IUPACtert-butyl N-[(1R)-2-[(2S)-2-[[2-[5-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)N1CCCC1C(=O)Nc1ccc2[nH]c(-c3cc4cc(NC(=O)[C@@H]5CCCN5C(=O)[C@H](NC(=O)OC(C)(C)C)c5ccccc5)ccc4[nH]3)cc2c1)c1ccccc1
InChIInChI=1S/C52H58N8O8/c1-51(2,3)67-49(65)57-43(31-15-9-7-10-16-31)47(63)59-25-13-19-41(59)45(61)53-35-21-23-37-33(27-35)29-39(55-37)40-30-34-28-36(22-24-38(34)56-40)54-46(62)42-20-14-26-60(42)48(64)44(32-17-11-8-12-18-32)58-50(66)68-52(4,5)6/h7-12,15-18,21-24,27-30,41-44,55-56H,13-14,19-20,25-26H2,1-6H3,(H,53,61)(H,54,62)(H,57,65)(H,58,66)/t41-,42?,43+,44+/m0/s1
InChIKeyWHWKEJXPRHFVCJ-FSFQULRVSA-N
MW923.08 g/mol
LogP8.71
Rot. Bonds11

About tert-butyl N-[(1R)-2-[(2S)-2-[[2-[5-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1R)-2-[(2S)-2-[[2-[5-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 162678200) has the molecular formula C52H58N8O8 and a molecular weight of 923.08 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[(2S)-2-[[2-[5-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-[(2S)-2-[[2-[5-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID162678200
Molecular FormulaC52H58N8O8
Molecular Weight923.08 g/mol
Exact Mass922.44
IUPAC Nametert-butyl N-[(1R)-2-[(2S)-2-[[2-[5-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)N1CCCC1C(=O)Nc1ccc2[nH]c(-c3cc4cc(NC(=O)[C@@H]5CCCN5C(=O)[C@H](NC(=O)OC(C)(C)C)c5ccccc5)ccc4[nH]3)cc2c1)c1ccccc1
InChIInChI=1S/C52H58N8O8/c1-51(2,3)67-49(65)57-43(31-15-9-7-10-16-31)47(63)59-25-13-19-41(59)45(61)53-35-21-23-37-33(27-35)29-39(55-37)40-30-34-28-36(22-24-38(34)56-40)54-46(62)42-20-14-26-60(42)48(64)44(32-17-11-8-12-18-32)58-50(66)68-52(4,5)6/h7-12,15-18,21-24,27-30,41-44,55-56H,13-14,19-20,25-26H2,1-6H3,(H,53,61)(H,54,62)(H,57,65)(H,58,66)/t41-,42?,43+,44+/m0/s1
InChIKeyWHWKEJXPRHFVCJ-FSFQULRVSA-N
XLogP8.71
TPSA207.06 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.08
LogP ≤ 58.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(1R)-2-[(2S)-2-[[2-[5-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[(2S)-2-[[2-[5-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-[(2S)-2-[[2-[5-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 162678200) is tert-butyl N-[(1R)-2-[(2S)-2-[[2-[5-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]-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-[[2-[5-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-[(2S)-2-[[2-[5-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCCC1C(=O)Nc1ccc2[nH]c(-c3cc4cc(NC(=O)[C@@H]5CCCN5C(=O)[C@H](NC(=O)OC(C)(C)C)c5ccccc5)ccc4[nH]3)cc2c1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R)-2-[(2S)-2-[[2-[5-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is WHWKEJXPRHFVCJ-FSFQULRVSA-N. The full InChI is InChI=1S/C52H58N8O8/c1-51(2,3)67-49(65)57-43(31-15-9-7-10-16-31)47(63)59-25-13-19-41(59)45(61)53-35-21-23-37-33(27-35)29-39(55-37)40-30-34-28-36(22-24-38(34)56-40)54-46(62)42-20-14-26-60(42)48(64)44(32-17-11-8-12-18-32)58-50(66)68-52(4,5)6/h7-12,15-18,21-24,27-30,41-44,55-56H,13-14,19-20,25-26H2,1-6H3,(H,53,61)(H,54,62)(H,57,65)(H,58,66)/t41-,42?,43+,44+/m0/s1.
What are the key properties of tert-butyl N-[(1R)-2-[(2S)-2-[[2-[5-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
tert-butyl N-[(1R)-2-[(2S)-2-[[2-[5-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 923.08 g/mol, XLogP of 8.71, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-[(2S)-2-[[2-[5-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 162678200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).