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

C36H59N5O7S — CID 46885924

IUPAC(1S,2S,5R)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothian-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]3CCCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C36H59N5O7S/c1-8-10-16-24(28(42)31(44)37-20-9-2)38-30(43)27-26-23(35(26,6)7)22-41(27)32(45)29(34(3,4)5)39-33(46)40-36(18-13-11-14-19-36)25-17-12-15-21-49(25,47)48/h9,23-27,29H,2,8,10-22H2,1,3-7H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24+,25-,26-,27+,29-/m1/s1
InChIKeyCHPWQWGGFLZIKQ-JNJNBQHFSA-N
MW705.96 g/mol
LogP3.40
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-dioxothian-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-dioxothian-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 46885924) has the molecular formula C36H59N5O7S and a molecular weight of 705.96 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-dioxothian-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-dioxothian-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID46885924
Molecular FormulaC36H59N5O7S
Molecular Weight705.96 g/mol
Exact Mass705.41
IUPAC Name(1S,2S,5R)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothian-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]3CCCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C36H59N5O7S/c1-8-10-16-24(28(42)31(44)37-20-9-2)38-30(43)27-26-23(35(26,6)7)22-41(27)32(45)29(34(3,4)5)39-33(46)40-36(18-13-11-14-19-36)25-17-12-15-21-49(25,47)48/h9,23-27,29H,2,8,10-22H2,1,3-7H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24+,25-,26-,27+,29-/m1/s1
InChIKeyCHPWQWGGFLZIKQ-JNJNBQHFSA-N
XLogP3.40
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.96
LogP ≤ 53.40
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-dioxothian-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-dioxothian-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-dioxothian-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 46885924) is (1S,2S,5R)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothian-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-dioxothian-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-dioxothian-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]3CCCCS3(=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-dioxothian-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is CHPWQWGGFLZIKQ-JNJNBQHFSA-N. The full InChI is InChI=1S/C36H59N5O7S/c1-8-10-16-24(28(42)31(44)37-20-9-2)38-30(43)27-26-23(35(26,6)7)22-41(27)32(45)29(34(3,4)5)39-33(46)40-36(18-13-11-14-19-36)25-17-12-15-21-49(25,47)48/h9,23-27,29H,2,8,10-22H2,1,3-7H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24+,25-,26-,27+,29-/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-dioxothian-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-dioxothian-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 705.96 g/mol, XLogP of 3.40, 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-dioxothian-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 46885924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).