[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]methyl-cyclopentylamino]methyl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C43H61N7O8 — CID 118481558

IUPAC[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]methyl-cyclopentylamino]methyl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)(C)[C@H](NC(=O)O)C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(CN(Cc2ccc([C@]3(C(N)=O)CCCN3C(=O)[C@@H](NC(=O)O)C(C)(C)C)cc2)C2CCCC2)cc1
InChIInChI=1S/C43H61N7O8/c1-40(2,3)32(46-38(55)56)34(51)49-23-9-21-42(49,36(44)53)29-17-13-27(14-18-29)25-48(31-11-7-8-12-31)26-28-15-19-30(20-16-28)43(37(45)54)22-10-24-50(43)35(52)33(41(4,5)6)47-39(57)58/h13-20,31-33,46-47H,7-12,21-26H2,1-6H3,(H2,44,53)(H2,45,54)(H,55,56)(H,57,58)/t32-,33-,42+,43+/m1/s1
InChIKeyZGNDDRRNJKXJKI-VCXPCEBRSA-N
MW804.00 g/mol
LogP4.60
Rot. Bonds13

About [(2S)-1-[(2S)-2-carbamoyl-2-[4-[[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]methyl-cyclopentylamino]methyl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]methyl-cyclopentylamino]methyl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 118481558) has the molecular formula C43H61N7O8 and a molecular weight of 804.00 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-carbamoyl-2-[4-[[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]methyl-cyclopentylamino]methyl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]methyl-cyclopentylamino]methyl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
PubChem CID118481558
Molecular FormulaC43H61N7O8
Molecular Weight804.00 g/mol
Exact Mass803.46
IUPAC Name[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]methyl-cyclopentylamino]methyl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)(C)[C@H](NC(=O)O)C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(CN(Cc2ccc([C@]3(C(N)=O)CCCN3C(=O)[C@@H](NC(=O)O)C(C)(C)C)cc2)C2CCCC2)cc1
InChIInChI=1S/C43H61N7O8/c1-40(2,3)32(46-38(55)56)34(51)49-23-9-21-42(49,36(44)53)29-17-13-27(14-18-29)25-48(31-11-7-8-12-31)26-28-15-19-30(20-16-28)43(37(45)54)22-10-24-50(43)35(52)33(41(4,5)6)47-39(57)58/h13-20,31-33,46-47H,7-12,21-26H2,1-6H3,(H2,44,53)(H2,45,54)(H,55,56)(H,57,58)/t32-,33-,42+,43+/m1/s1
InChIKeyZGNDDRRNJKXJKI-VCXPCEBRSA-N
XLogP4.60
TPSA228.70 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.00
LogP ≤ 54.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[(2S)-2-carbamoyl-2-[4-[[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]methyl-cyclopentylamino]methyl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]methyl-cyclopentylamino]methyl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]methyl-cyclopentylamino]methyl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 118481558) is [(2S)-1-[(2S)-2-carbamoyl-2-[4-[[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]methyl-cyclopentylamino]methyl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-carbamoyl-2-[4-[[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]methyl-cyclopentylamino]methyl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-carbamoyl-2-[4-[[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]methyl-cyclopentylamino]methyl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is CC(C)(C)[C@H](NC(=O)O)C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(CN(Cc2ccc([C@]3(C(N)=O)CCCN3C(=O)[C@@H](NC(=O)O)C(C)(C)C)cc2)C2CCCC2)cc1.
What is the InChIKey of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]methyl-cyclopentylamino]methyl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is ZGNDDRRNJKXJKI-VCXPCEBRSA-N. The full InChI is InChI=1S/C43H61N7O8/c1-40(2,3)32(46-38(55)56)34(51)49-23-9-21-42(49,36(44)53)29-17-13-27(14-18-29)25-48(31-11-7-8-12-31)26-28-15-19-30(20-16-28)43(37(45)54)22-10-24-50(43)35(52)33(41(4,5)6)47-39(57)58/h13-20,31-33,46-47H,7-12,21-26H2,1-6H3,(H2,44,53)(H2,45,54)(H,55,56)(H,57,58)/t32-,33-,42+,43+/m1/s1.
What are the key properties of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]methyl-cyclopentylamino]methyl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]methyl-cyclopentylamino]methyl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 804.00 g/mol, XLogP of 4.60, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-carbamoyl-2-[4-[[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]methyl-cyclopentylamino]methyl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 118481558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).