tert-butyl-[(1R)-2-[(2S)-2-[2-[5-[(2S)-1-[(2R)-2-[tert-butyl(carboxy)amino]-2-phenylacetyl]-2-carbamoylpyrrolidin-2-yl]-1H-indol-2-yl]-1H-indol-5-yl]-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

C52H58N8O8 — CID 87173236

IUPACtert-butyl-[(1R)-2-[(2S)-2-[2-[5-[(2S)-1-[(2R)-2-[tert-butyl(carboxy)amino]-2-phenylacetyl]-2-carbamoylpyrrolidin-2-yl]-1H-indol-2-yl]-1H-indol-5-yl]-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc2[nH]c(-c3cc4cc([C@]5(C(N)=O)CCCN5C(=O)[C@@H](c5ccccc5)N(C(=O)O)C(C)(C)C)ccc4[nH]3)cc2c1)c1ccccc1
InChIInChI=1S/C52H58N8O8/c1-49(2,3)59(47(65)66)41(31-15-9-7-10-16-31)43(61)57-25-13-23-51(57,45(53)63)35-19-21-37-33(27-35)29-39(55-37)40-30-34-28-36(20-22-38(34)56-40)52(46(54)64)24-14-26-58(52)44(62)42(32-17-11-8-12-18-32)60(48(67)68)50(4,5)6/h7-12,15-22,27-30,41-42,55-56H,13-14,23-26H2,1-6H3,(H2,53,63)(H2,54,64)(H,65,66)(H,67,68)/t41-,42-,51+,52+/m1/s1
InChIKeyXQVZLFMAIGWMKM-MGPODDRESA-N
MW923.08 g/mol
LogP7.96
Rot. Bonds11

About tert-butyl-[(1R)-2-[(2S)-2-[2-[5-[(2S)-1-[(2R)-2-[tert-butyl(carboxy)amino]-2-phenylacetyl]-2-carbamoylpyrrolidin-2-yl]-1H-indol-2-yl]-1H-indol-5-yl]-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

tert-butyl-[(1R)-2-[(2S)-2-[2-[5-[(2S)-1-[(2R)-2-[tert-butyl(carboxy)amino]-2-phenylacetyl]-2-carbamoylpyrrolidin-2-yl]-1H-indol-2-yl]-1H-indol-5-yl]-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 87173236) has the molecular formula C52H58N8O8 and a molecular weight of 923.08 g/mol. Its IUPAC name is tert-butyl-[(1R)-2-[(2S)-2-[2-[5-[(2S)-1-[(2R)-2-[tert-butyl(carboxy)amino]-2-phenylacetyl]-2-carbamoylpyrrolidin-2-yl]-1H-indol-2-yl]-1H-indol-5-yl]-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1R)-2-[(2S)-2-[2-[5-[(2S)-1-[(2R)-2-[tert-butyl(carboxy)amino]-2-phenylacetyl]-2-carbamoylpyrrolidin-2-yl]-1H-indol-2-yl]-1H-indol-5-yl]-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
PubChem CID87173236
Molecular FormulaC52H58N8O8
Molecular Weight923.08 g/mol
Exact Mass922.44
IUPAC Nametert-butyl-[(1R)-2-[(2S)-2-[2-[5-[(2S)-1-[(2R)-2-[tert-butyl(carboxy)amino]-2-phenylacetyl]-2-carbamoylpyrrolidin-2-yl]-1H-indol-2-yl]-1H-indol-5-yl]-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc2[nH]c(-c3cc4cc([C@]5(C(N)=O)CCCN5C(=O)[C@@H](c5ccccc5)N(C(=O)O)C(C)(C)C)ccc4[nH]3)cc2c1)c1ccccc1
InChIInChI=1S/C52H58N8O8/c1-49(2,3)59(47(65)66)41(31-15-9-7-10-16-31)43(61)57-25-13-23-51(57,45(53)63)35-19-21-37-33(27-35)29-39(55-37)40-30-34-28-36(20-22-38(34)56-40)52(46(54)64)24-14-26-58(52)44(62)42(32-17-11-8-12-18-32)60(48(67)68)50(4,5)6/h7-12,15-22,27-30,41-42,55-56H,13-14,23-26H2,1-6H3,(H2,53,63)(H2,54,64)(H,65,66)(H,67,68)/t41-,42-,51+,52+/m1/s1
InChIKeyXQVZLFMAIGWMKM-MGPODDRESA-N
XLogP7.96
TPSA239.46 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.08
LogP ≤ 57.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze tert-butyl-[(1R)-2-[(2S)-2-[2-[5-[(2S)-1-[(2R)-2-[tert-butyl(carboxy)amino]-2-phenylacetyl]-2-carbamoylpyrrolidin-2-yl]-1H-indol-2-yl]-1H-indol-5-yl]-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R)-2-[(2S)-2-[2-[5-[(2S)-1-[(2R)-2-[tert-butyl(carboxy)amino]-2-phenylacetyl]-2-carbamoylpyrrolidin-2-yl]-1H-indol-2-yl]-1H-indol-5-yl]-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The IUPAC name of tert-butyl-[(1R)-2-[(2S)-2-[2-[5-[(2S)-1-[(2R)-2-[tert-butyl(carboxy)amino]-2-phenylacetyl]-2-carbamoylpyrrolidin-2-yl]-1H-indol-2-yl]-1H-indol-5-yl]-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 87173236) is tert-butyl-[(1R)-2-[(2S)-2-[2-[5-[(2S)-1-[(2R)-2-[tert-butyl(carboxy)amino]-2-phenylacetyl]-2-carbamoylpyrrolidin-2-yl]-1H-indol-2-yl]-1H-indol-5-yl]-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1R)-2-[(2S)-2-[2-[5-[(2S)-1-[(2R)-2-[tert-butyl(carboxy)amino]-2-phenylacetyl]-2-carbamoylpyrrolidin-2-yl]-1H-indol-2-yl]-1H-indol-5-yl]-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1R)-2-[(2S)-2-[2-[5-[(2S)-1-[(2R)-2-[tert-butyl(carboxy)amino]-2-phenylacetyl]-2-carbamoylpyrrolidin-2-yl]-1H-indol-2-yl]-1H-indol-5-yl]-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc2[nH]c(-c3cc4cc([C@]5(C(N)=O)CCCN5C(=O)[C@@H](c5ccccc5)N(C(=O)O)C(C)(C)C)ccc4[nH]3)cc2c1)c1ccccc1.
What is the InChIKey of tert-butyl-[(1R)-2-[(2S)-2-[2-[5-[(2S)-1-[(2R)-2-[tert-butyl(carboxy)amino]-2-phenylacetyl]-2-carbamoylpyrrolidin-2-yl]-1H-indol-2-yl]-1H-indol-5-yl]-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The InChIKey is XQVZLFMAIGWMKM-MGPODDRESA-N. The full InChI is InChI=1S/C52H58N8O8/c1-49(2,3)59(47(65)66)41(31-15-9-7-10-16-31)43(61)57-25-13-23-51(57,45(53)63)35-19-21-37-33(27-35)29-39(55-37)40-30-34-28-36(20-22-38(34)56-40)52(46(54)64)24-14-26-58(52)44(62)42(32-17-11-8-12-18-32)60(48(67)68)50(4,5)6/h7-12,15-22,27-30,41-42,55-56H,13-14,23-26H2,1-6H3,(H2,53,63)(H2,54,64)(H,65,66)(H,67,68)/t41-,42-,51+,52+/m1/s1.
What are the key properties of tert-butyl-[(1R)-2-[(2S)-2-[2-[5-[(2S)-1-[(2R)-2-[tert-butyl(carboxy)amino]-2-phenylacetyl]-2-carbamoylpyrrolidin-2-yl]-1H-indol-2-yl]-1H-indol-5-yl]-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
tert-butyl-[(1R)-2-[(2S)-2-[2-[5-[(2S)-1-[(2R)-2-[tert-butyl(carboxy)amino]-2-phenylacetyl]-2-carbamoylpyrrolidin-2-yl]-1H-indol-2-yl]-1H-indol-5-yl]-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 923.08 g/mol, XLogP of 7.96, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R)-2-[(2S)-2-[2-[5-[(2S)-1-[(2R)-2-[tert-butyl(carboxy)amino]-2-phenylacetyl]-2-carbamoylpyrrolidin-2-yl]-1H-indol-2-yl]-1H-indol-5-yl]-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 87173236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).