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

C36H54N6O7S — CID 11714625

IUPAC(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)c3ccccn3)CCCCC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C36H54N6O7S/c1-8-15-24(28(43)31(45)38-19-9-2)39-30(44)27-26-23(35(26,6)7)21-42(27)32(46)29(34(3,4)5)40-33(47)41-36(17-12-10-13-18-36)22-50(48,49)25-16-11-14-20-37-25/h9,11,14,16,20,23-24,26-27,29H,2,8,10,12-13,15,17-19,21-22H2,1,3-7H3,(H,38,45)(H,39,44)(H2,40,41,47)/t23-,24?,26-,27-,29+/m0/s1
InChIKeyUVKOPZBGCONXAW-UMNHLDKSSA-N
MW714.93 g/mol
LogP2.91
Rot. Bonds14

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

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 11714625) has the molecular formula C36H54N6O7S and a molecular weight of 714.93 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-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-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID11714625
Molecular FormulaC36H54N6O7S
Molecular Weight714.93 g/mol
Exact Mass714.38
IUPAC Name(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)c3ccccn3)CCCCC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C36H54N6O7S/c1-8-15-24(28(43)31(45)38-19-9-2)39-30(44)27-26-23(35(26,6)7)21-42(27)32(46)29(34(3,4)5)40-33(47)41-36(17-12-10-13-18-36)22-50(48,49)25-16-11-14-20-37-25/h9,11,14,16,20,23-24,26-27,29H,2,8,10,12-13,15,17-19,21-22H2,1,3-7H3,(H,38,45)(H,39,44)(H2,40,41,47)/t23-,24?,26-,27-,29+/m0/s1
InChIKeyUVKOPZBGCONXAW-UMNHLDKSSA-N
XLogP2.91
TPSA183.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.93
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-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 (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-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-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 11714625) is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-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-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-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-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)c3ccccn3)CCCCC1)C(C)(C)C)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is UVKOPZBGCONXAW-UMNHLDKSSA-N. The full InChI is InChI=1S/C36H54N6O7S/c1-8-15-24(28(43)31(45)38-19-9-2)39-30(44)27-26-23(35(26,6)7)21-42(27)32(46)29(34(3,4)5)40-33(47)41-36(17-12-10-13-18-36)22-50(48,49)25-16-11-14-20-37-25/h9,11,14,16,20,23-24,26-27,29H,2,8,10,12-13,15,17-19,21-22H2,1,3-7H3,(H,38,45)(H,39,44)(H2,40,41,47)/t23-,24?,26-,27-,29+/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 714.93 g/mol, XLogP of 2.91, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 11714625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).