(2S)-1-[2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide

About (2S)-1-[2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide

(2S)-1-[2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide (PubChem CID 143105746) has the molecular formula C30H50N4O5S and a molecular weight of 578.82 g/mol. Its IUPAC name is (2S)-1-[2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S)-1-[2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide
PubChem CID	143105746
Molecular Formula	C30H50N4O5S
Molecular Weight	578.82 g/mol
Exact Mass	578.35
IUPAC Name	(2S)-1-[2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide
SMILES	C#CCCC(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC1(CS(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C(C)=O
InChI	InChI=1S/C30H50N4O5S/c1-9-10-15-22(21(2)35)31-25(36)23-16-14-19-34(23)26(37)24(28(3,4)5)32-27(38)33-30(17-12-11-13-18-30)20-40(39)29(6,7)8/h1,22-24H,10-20H2,2-8H3,(H,31,36)(H2,32,33,38)/t22?,23-,24?,40?/m0/s1
InChIKey	HMPVURSQDBWINA-JGZJTEHISA-N
XLogP	3.43
TPSA	124.68 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.82
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide (CID 143105746) is (2S)-1-[2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide is C#CCCC(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC1(CS(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C(C)=O.

What is the InChIKey of (2S)-1-[2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide?

The InChIKey is HMPVURSQDBWINA-JGZJTEHISA-N. The full InChI is InChI=1S/C30H50N4O5S/c1-9-10-15-22(21(2)35)31-25(36)23-16-14-19-34(23)26(37)24(28(3,4)5)32-27(38)33-30(17-12-11-13-18-30)20-40(39)29(6,7)8/h1,22-24H,10-20H2,2-8H3,(H,31,36)(H2,32,33,38)/t22?,23-,24?,40?/m0/s1.

What are the key properties of (2S)-1-[2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide?

(2S)-1-[2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 578.82 g/mol, XLogP of 3.43, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143105746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).