(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(2S,5R)-5,7-dimethyl-1-phenyl-3-sulfanylideneoctan-2-yl]pyrrolidine-2-carboxamide

C29H45N3O2S — CID 159287952

IUPAC(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(2S,5R)-5,7-dimethyl-1-phenyl-3-sulfanylideneoctan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@@H](C)CC(=S)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCCC1
InChIInChI=1S/C29H45N3O2S/c1-20(2)17-21(3)18-26(35)24(19-22-11-6-4-7-12-22)31-28(33)25-15-10-16-32(25)29(34)27(30)23-13-8-5-9-14-23/h4,6-7,11-12,20-21,23-25,27H,5,8-10,13-19,30H2,1-3H3,(H,31,33)/t21-,24+,25+,27+/m1/s1
InChIKeyXLRBSBABJVOCAE-BQXMOOCUSA-N
MW499.77 g/mol
LogP5.05
Rot. Bonds11

About (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(2S,5R)-5,7-dimethyl-1-phenyl-3-sulfanylideneoctan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(2S,5R)-5,7-dimethyl-1-phenyl-3-sulfanylideneoctan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 159287952) has the molecular formula C29H45N3O2S and a molecular weight of 499.77 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(2S,5R)-5,7-dimethyl-1-phenyl-3-sulfanylideneoctan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(2S,5R)-5,7-dimethyl-1-phenyl-3-sulfanylideneoctan-2-yl]pyrrolidine-2-carboxamide
PubChem CID159287952
Molecular FormulaC29H45N3O2S
Molecular Weight499.77 g/mol
Exact Mass499.32
IUPAC Name(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(2S,5R)-5,7-dimethyl-1-phenyl-3-sulfanylideneoctan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@@H](C)CC(=S)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCCC1
InChIInChI=1S/C29H45N3O2S/c1-20(2)17-21(3)18-26(35)24(19-22-11-6-4-7-12-22)31-28(33)25-15-10-16-32(25)29(34)27(30)23-13-8-5-9-14-23/h4,6-7,11-12,20-21,23-25,27H,5,8-10,13-19,30H2,1-3H3,(H,31,33)/t21-,24+,25+,27+/m1/s1
InChIKeyXLRBSBABJVOCAE-BQXMOOCUSA-N
XLogP5.05
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.77
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(2S,5R)-5,7-dimethyl-1-phenyl-3-sulfanylideneoctan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 18300229
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 71548717
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 172897822
2-[[1-[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 22703536
2-[[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 23112845
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18300203
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18300211
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 10394978
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10230823
3-amino-4-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251982
2-[[1-[2-(2-aminopropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 21480374

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(2S,5R)-5,7-dimethyl-1-phenyl-3-sulfanylideneoctan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(2S,5R)-5,7-dimethyl-1-phenyl-3-sulfanylideneoctan-2-yl]pyrrolidine-2-carboxamide (CID 159287952) is (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(2S,5R)-5,7-dimethyl-1-phenyl-3-sulfanylideneoctan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(2S,5R)-5,7-dimethyl-1-phenyl-3-sulfanylideneoctan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(2S,5R)-5,7-dimethyl-1-phenyl-3-sulfanylideneoctan-2-yl]pyrrolidine-2-carboxamide is CC(C)C[C@@H](C)CC(=S)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(2S,5R)-5,7-dimethyl-1-phenyl-3-sulfanylideneoctan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is XLRBSBABJVOCAE-BQXMOOCUSA-N. The full InChI is InChI=1S/C29H45N3O2S/c1-20(2)17-21(3)18-26(35)24(19-22-11-6-4-7-12-22)31-28(33)25-15-10-16-32(25)29(34)27(30)23-13-8-5-9-14-23/h4,6-7,11-12,20-21,23-25,27H,5,8-10,13-19,30H2,1-3H3,(H,31,33)/t21-,24+,25+,27+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(2S,5R)-5,7-dimethyl-1-phenyl-3-sulfanylideneoctan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(2S,5R)-5,7-dimethyl-1-phenyl-3-sulfanylideneoctan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 499.77 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(2S,5R)-5,7-dimethyl-1-phenyl-3-sulfanylideneoctan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159287952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).