(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C37H59N5O7S — CID 59423401

IUPAC(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC#CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)CCC(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C
InChIInChI=1S/C37H59N5O7S/c1-10-12-16-26(29(43)32(45)38-20-11-2)39-31(44)28-27-25(36(27,8)9)22-42(28)33(46)30(35(5,6)7)40-34(47)41-37(18-14-13-15-19-37)23-50(48,49)21-17-24(3)4/h1,11,24-28,30H,2,12-23H2,3-9H3,(H,38,45)(H,39,44)(H2,40,41,47)/t25-,26?,27-,28-,30+/m0/s1
InChIKeyBBQHZRBYOJNFKD-RPCOGSIZSA-N
MW717.97 g/mol
LogP3.12
Rot. Bonds16

About (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 59423401) has the molecular formula C37H59N5O7S and a molecular weight of 717.97 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID59423401
Molecular FormulaC37H59N5O7S
Molecular Weight717.97 g/mol
Exact Mass717.41
IUPAC Name(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC#CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)CCC(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C
InChIInChI=1S/C37H59N5O7S/c1-10-12-16-26(29(43)32(45)38-20-11-2)39-31(44)28-27-25(36(27,8)9)22-42(28)33(46)30(35(5,6)7)40-34(47)41-37(18-14-13-15-19-37)23-50(48,49)21-17-24(3)4/h1,11,24-28,30H,2,12-23H2,3-9H3,(H,38,45)(H,39,44)(H2,40,41,47)/t25-,26?,27-,28-,30+/m0/s1
InChIKeyBBQHZRBYOJNFKD-RPCOGSIZSA-N
XLogP3.12
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.97
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 143358453
(1R,2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11686266
N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 143106252
(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11498614
(2S,5R)-3-[(2S)-2-[[1-(tert-butylsulfinylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 143355388
(2S,5S)-N-[1-(but-3-ynylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58793558
(1R)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide
CID 143362472
(2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58793597
(1S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2-carboxamide
CID 143355277
(1R,2S,5S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopropyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58814910
(2S,5S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 59423408
(1R,2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766424

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 59423401) is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C#CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)CCC(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is BBQHZRBYOJNFKD-RPCOGSIZSA-N. The full InChI is InChI=1S/C37H59N5O7S/c1-10-12-16-26(29(43)32(45)38-20-11-2)39-31(44)28-27-25(36(27,8)9)22-42(28)33(46)30(35(5,6)7)40-34(47)41-37(18-14-13-15-19-37)23-50(48,49)21-17-24(3)4/h1,11,24-28,30H,2,12-23H2,3-9H3,(H,38,45)(H,39,44)(H2,40,41,47)/t25-,26?,27-,28-,30+/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 717.97 g/mol, XLogP of 3.12, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 59423401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).