(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethylbutanamide

C37H54N6O7S — CID 176647988

IUPAC(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethylbutanamide
SMILESC[C@@H](NC(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIInChI=1S/C37H54N6O7S/c1-25(31(45)41-28(22-26-16-10-8-11-17-26)29(44)32(46)39-23-27-18-12-15-21-38-27)40-33(47)30(35(2,3)4)42-34(48)43-37(19-13-9-14-20-37)24-51(49,50)36(5,6)7/h8,10-12,15-18,21,25,28,30H,9,13-14,19-20,22-24H2,1-7H3,(H,39,46)(H,40,47)(H,41,45)(H2,42,43,48)/t25-,28-,30-/m1/s1
InChIKeyGFOIDNOLJTWJSS-WWKQIGMOSA-N
MW726.94 g/mol
LogP3.13
Rot. Bonds14

About (2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethylbutanamide

(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethylbutanamide (PubChem CID 176647988) has the molecular formula C37H54N6O7S and a molecular weight of 726.94 g/mol. Its IUPAC name is (2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethylbutanamide
PubChem CID176647988
Molecular FormulaC37H54N6O7S
Molecular Weight726.94 g/mol
Exact Mass726.38
IUPAC Name(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethylbutanamide
SMILESC[C@@H](NC(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIInChI=1S/C37H54N6O7S/c1-25(31(45)41-28(22-26-16-10-8-11-17-26)29(44)32(46)39-23-27-18-12-15-21-38-27)40-33(47)30(35(2,3)4)42-34(48)43-37(19-13-9-14-20-37)24-51(49,50)36(5,6)7/h8,10-12,15-18,21,25,28,30H,9,13-14,19-20,22-24H2,1-7H3,(H,39,46)(H,40,47)(H,41,45)(H2,42,43,48)/t25-,28-,30-/m1/s1
InChIKeyGFOIDNOLJTWJSS-WWKQIGMOSA-N
XLogP3.13
TPSA192.53 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.94
LogP ≤ 53.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethylbutanamide with MolForge

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Related Compounds

(3R)-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)-3-[[(2R)-2-[2-[4-(trifluoromethyl)phenoxy]propanoylamino]propanoyl]amino]butanamide
CID 176647994
(3R)-2-oxo-3-[(2-phenoxyacetyl)amino]-4-phenyl-N-(pyridin-2-ylmethyl)butanamide
CID 177371631
(3R)-3-[[(2R)-2-[[2-(2,2-difluorocyclopropyl)acetyl]amino]propanoyl]amino]-4-(furan-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)butanamide
CID 176648031
benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;benzyl (2S,3R,4S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate;hydrochloride
CID 158646292
(2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67094848
1-(pyridin-2-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 16783827
N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-thiophen-3-ylpyrrolidine-2-carboxamide
CID 154704610
2-methyl-N-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]propanamide
CID 47126081
N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylmethylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 71691768
N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 67238293
(2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 143314741
1-(2-tert-butylsulfonylethyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111573862

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethylbutanamide (CID 176647988) is (2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethylbutanamide is C[C@@H](NC(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1.
What is the InChIKey of (2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethylbutanamide?
The InChIKey is GFOIDNOLJTWJSS-WWKQIGMOSA-N. The full InChI is InChI=1S/C37H54N6O7S/c1-25(31(45)41-28(22-26-16-10-8-11-17-26)29(44)32(46)39-23-27-18-12-15-21-38-27)40-33(47)30(35(2,3)4)42-34(48)43-37(19-13-9-14-20-37)24-51(49,50)36(5,6)7/h8,10-12,15-18,21,25,28,30H,9,13-14,19-20,22-24H2,1-7H3,(H,39,46)(H,40,47)(H,41,45)(H2,42,43,48)/t25-,28-,30-/m1/s1.
What are the key properties of (2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethylbutanamide?
(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethylbutanamide has a molecular weight of 726.94 g/mol, XLogP of 3.13, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 176647988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).