(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

C35H47N5O7S — CID 58814910

IUPAC(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
SMILESC#CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)c3ccccc3)CC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C
InChIInChI=1S/C35H47N5O7S/c1-8-10-16-24(27(41)30(43)36-19-9-2)37-29(42)26-25-23(34(25,6)7)20-40(26)31(44)28(33(3,4)5)38-32(45)39-35(17-18-35)21-48(46,47)22-14-12-11-13-15-22/h1,9,11-15,23-26,28H,2,10,16-21H2,3-7H3,(H,36,43)(H,37,42)(H2,38,39,45)/t23-,24?,25-,26-,28+/m0/s1
InChIKeyAHKRNIHHXBRDGU-PNTAYTFWSA-N
MW681.86 g/mol
LogP1.96
Rot. Bonds14

About (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

(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 (PubChem CID 58814910) has the molecular formula C35H47N5O7S and a molecular weight of 681.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58814910
Molecular FormulaC35H47N5O7S
Molecular Weight681.86 g/mol
Exact Mass681.32
IUPAC Name(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
SMILESC#CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)c3ccccc3)CC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C
InChIInChI=1S/C35H47N5O7S/c1-8-10-16-24(27(41)30(43)36-19-9-2)37-29(42)26-25-23(34(25,6)7)20-40(26)31(44)28(33(3,4)5)38-32(45)39-35(17-18-35)21-48(46,47)22-14-12-11-13-15-22/h1,9,11-15,23-26,28H,2,10,16-21H2,3-7H3,(H,36,43)(H,37,42)(H2,38,39,45)/t23-,24?,25-,26-,28+/m0/s1
InChIKeyAHKRNIHHXBRDGU-PNTAYTFWSA-N
XLogP1.96
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.86
LogP ≤ 51.96
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'}

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Related Compounds

(1R,2S,5S)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11549301
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
(1R,2S,5S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11571349
(1R,2S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-6,6-difluoro-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766662
(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
(1R,2S,5S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 59423356
(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
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)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-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 58766398
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)c3ccccc3)CC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C.
What is the InChIKey of (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?
The InChIKey is AHKRNIHHXBRDGU-PNTAYTFWSA-N. The full InChI is InChI=1S/C35H47N5O7S/c1-8-10-16-24(27(41)30(43)36-19-9-2)37-29(42)26-25-23(34(25,6)7)20-40(26)31(44)28(33(3,4)5)38-32(45)39-35(17-18-35)21-48(46,47)22-14-12-11-13-15-22/h1,9,11-15,23-26,28H,2,10,16-21H2,3-7H3,(H,36,43)(H,37,42)(H2,38,39,45)/t23-,24?,25-,26-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 681.86 g/mol, XLogP of 1.96, 14 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)-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 is sourced from PubChem (CID 58814910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).