1-[(2R)-3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide

C37H52N8O8S2 — CID 153443978

IUPAC1-[(2R)-3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide
SMILESCC(C)(O)c1cnnn1C1CC(C(=O)NC2(C(=O)C(N)=O)CCSCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C37H52N8O8S2/c1-36(2,51)30-22-39-42-45(30)26-21-29(34(49)41-37(31(46)32(38)47)14-18-54-19-15-37)44(23-26)35(50)28(20-24-8-4-3-5-9-24)40-33(48)25-10-12-27(13-11-25)55(52,53)43-16-6-7-17-43/h10-13,22,24,26,28-29,51H,3-9,14-21,23H2,1-2H3,(H2,38,47)(H,40,48)(H,41,49)/t26?,28-,29?/m1/s1
InChIKeyTUNZAMDYONITEZ-CGCOGMFASA-N
MW801.00 g/mol
LogP1.64
Rot. Bonds13

About 1-[(2R)-3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide

1-[(2R)-3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide (PubChem CID 153443978) has the molecular formula C37H52N8O8S2 and a molecular weight of 801.00 g/mol. Its IUPAC name is 1-[(2R)-3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2R)-3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide
PubChem CID153443978
Molecular FormulaC37H52N8O8S2
Molecular Weight801.00 g/mol
Exact Mass800.33
IUPAC Name1-[(2R)-3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide
SMILESCC(C)(O)c1cnnn1C1CC(C(=O)NC2(C(=O)C(N)=O)CCSCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C37H52N8O8S2/c1-36(2,51)30-22-39-42-45(30)26-21-29(34(49)41-37(31(46)32(38)47)14-18-54-19-15-37)44(23-26)35(50)28(20-24-8-4-3-5-9-24)40-33(48)25-10-12-27(13-11-25)55(52,53)43-16-6-7-17-43/h10-13,22,24,26,28-29,51H,3-9,14-21,23H2,1-2H3,(H2,38,47)(H,40,48)(H,41,49)/t26?,28-,29?/m1/s1
InChIKeyTUNZAMDYONITEZ-CGCOGMFASA-N
XLogP1.64
TPSA226.99 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.00
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]propanoyl]-N-(1,1-dihydroxy-4-oxamoylthian-4-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide
CID 146192124
(2S,4S)-1-[3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
CID 146192396
1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide
CID 153443984
1-[(2R)-3-cyclohexyl-2-[[4-(cyclopropylsulfamoyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide
CID 153443948
(2S,4S)-1-[3-cyclohexyl-2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide
CID 146192278
1-[(2R)-3-cyclohexyl-2-[[4-(2,2-difluoroethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
CID 153443872
(2S,4S)-1-[(2R)-3-cyclohexyl-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide
CID 146206424
1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
CID 153443951
N-[3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoyl-1,1-dioxothian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 146192442
1-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoylthian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzotriazole-5-carboxamide
CID 153443859
(2S,4S)-1-(2-amino-3-cyclohexylpropanoyl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 146192085
1-[(2R)-2-[(4-cyanobenzoyl)amino]-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide
CID 175943680

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2R)-3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide (CID 153443978) is 1-[(2R)-3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2R)-3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2R)-3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide is CC(C)(O)c1cnnn1C1CC(C(=O)NC2(C(=O)C(N)=O)CCSCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1.
What is the InChIKey of 1-[(2R)-3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is TUNZAMDYONITEZ-CGCOGMFASA-N. The full InChI is InChI=1S/C37H52N8O8S2/c1-36(2,51)30-22-39-42-45(30)26-21-29(34(49)41-37(31(46)32(38)47)14-18-54-19-15-37)44(23-26)35(50)28(20-24-8-4-3-5-9-24)40-33(48)25-10-12-27(13-11-25)55(52,53)43-16-6-7-17-43/h10-13,22,24,26,28-29,51H,3-9,14-21,23H2,1-2H3,(H2,38,47)(H,40,48)(H,41,49)/t26?,28-,29?/m1/s1.
What are the key properties of 1-[(2R)-3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide?
1-[(2R)-3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 801.00 g/mol, XLogP of 1.64, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 153443978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).