(1S,2S,5R)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H57N5O7S — CID 46885927

IUPAC(1S,2S,5R)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)[C@H](CCCC)NC(=O)[C@@H]1[C@H]2[C@@H](CN1C(=O)[C@@H](NC(=O)NC1([C@H]3CCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C35H57N5O7S/c1-8-10-15-23(27(41)30(43)36-19-9-2)37-29(42)26-25-22(34(25,6)7)21-40(26)31(44)28(33(3,4)5)38-32(45)39-35(17-12-11-13-18-35)24-16-14-20-48(24,46)47/h9,22-26,28H,2,8,10-21H2,1,3-7H3,(H,36,43)(H,37,42)(H2,38,39,45)/t22-,23+,24-,25-,26+,28-/m1/s1
InChIKeyWIDUYWVAYBDIFB-KQMASJFLSA-N
MW691.94 g/mol
LogP3.01
Rot. Bonds13

About (1S,2S,5R)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S,2S,5R)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 46885927) has the molecular formula C35H57N5O7S and a molecular weight of 691.94 g/mol. Its IUPAC name is (1S,2S,5R)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,5R)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID46885927
Molecular FormulaC35H57N5O7S
Molecular Weight691.94 g/mol
Exact Mass691.40
IUPAC Name(1S,2S,5R)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)[C@H](CCCC)NC(=O)[C@@H]1[C@H]2[C@@H](CN1C(=O)[C@@H](NC(=O)NC1([C@H]3CCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C35H57N5O7S/c1-8-10-15-23(27(41)30(43)36-19-9-2)37-29(42)26-25-22(34(25,6)7)21-40(26)31(44)28(33(3,4)5)38-32(45)39-35(17-12-11-13-18-35)24-16-14-20-48(24,46)47/h9,22-26,28H,2,8,10-21H2,1,3-7H3,(H,36,43)(H,37,42)(H2,38,39,45)/t22-,23+,24-,25-,26+,28-/m1/s1
InChIKeyWIDUYWVAYBDIFB-KQMASJFLSA-N
XLogP3.01
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.94
LogP ≤ 53.01
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'}

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1S,2S,5R)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 46885927) is (1S,2S,5R)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1S,2S,5R)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1S,2S,5R)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)[C@H](CCCC)NC(=O)[C@@H]1[C@H]2[C@@H](CN1C(=O)[C@@H](NC(=O)NC1([C@H]3CCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C.
What is the InChIKey of (1S,2S,5R)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is WIDUYWVAYBDIFB-KQMASJFLSA-N. The full InChI is InChI=1S/C35H57N5O7S/c1-8-10-15-23(27(41)30(43)36-19-9-2)37-29(42)26-25-22(34(25,6)7)21-40(26)31(44)28(33(3,4)5)38-32(45)39-35(17-12-11-13-18-35)24-16-14-20-48(24,46)47/h9,22-26,28H,2,8,10-21H2,1,3-7H3,(H,36,43)(H,37,42)(H2,38,39,45)/t22-,23+,24-,25-,26+,28-/m1/s1.
What are the key properties of (1S,2S,5R)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1S,2S,5R)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 691.94 g/mol, XLogP of 3.01, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 46885927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).