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

C36H60N6O7S — CID 25190671

IUPAC(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-(1,1-dioxothiazinan-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-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)N[C@H](CN1CCCCS1(=O)=O)C1CCCCC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C36H60N6O7S/c1-8-15-25(29(43)32(45)37-18-9-2)38-31(44)28-27-24(36(27,6)7)21-42(28)33(46)30(35(3,4)5)40-34(47)39-26(23-16-11-10-12-17-23)22-41-19-13-14-20-50(41,48)49/h9,23-28,30H,2,8,10-22H2,1,3-7H3,(H,37,45)(H,38,44)(H2,39,40,47)/t24-,25?,26+,27-,28-,30+/m0/s1
InChIKeyHVJOINNYZWWDKV-QFRZKHGUSA-N
MW720.98 g/mol
LogP2.71
Rot. Bonds14

About (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-(1,1-dioxothiazinan-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-2-[[(1S)-1-cyclohexyl-2-(1,1-dioxothiazinan-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 25190671) has the molecular formula C36H60N6O7S and a molecular weight of 720.98 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-(1,1-dioxothiazinan-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-2-[[(1S)-1-cyclohexyl-2-(1,1-dioxothiazinan-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID25190671
Molecular FormulaC36H60N6O7S
Molecular Weight720.98 g/mol
Exact Mass720.42
IUPAC Name(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-(1,1-dioxothiazinan-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-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)N[C@H](CN1CCCCS1(=O)=O)C1CCCCC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C36H60N6O7S/c1-8-15-25(29(43)32(45)37-18-9-2)38-31(44)28-27-24(36(27,6)7)21-42(28)33(46)30(35(3,4)5)40-34(47)39-26(23-16-11-10-12-17-23)22-41-19-13-14-20-50(41,48)49/h9,23-28,30H,2,8,10-22H2,1,3-7H3,(H,37,45)(H,38,44)(H2,39,40,47)/t24-,25?,26+,27-,28-,30+/m0/s1
InChIKeyHVJOINNYZWWDKV-QFRZKHGUSA-N
XLogP2.71
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.98
LogP ≤ 52.71
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 (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-(1,1-dioxothiazinan-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-2-[[(1S)-1-cyclohexyl-2-(1,1-dioxothiazinan-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-2-[[(1S)-1-cyclohexyl-2-(1,1-dioxothiazinan-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 25190671) is (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-(1,1-dioxothiazinan-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-2-[[(1S)-1-cyclohexyl-2-(1,1-dioxothiazinan-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-2-[[(1S)-1-cyclohexyl-2-(1,1-dioxothiazinan-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-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)N[C@H](CN1CCCCS1(=O)=O)C1CCCCC1)C(C)(C)C)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-(1,1-dioxothiazinan-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-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 HVJOINNYZWWDKV-QFRZKHGUSA-N. The full InChI is InChI=1S/C36H60N6O7S/c1-8-15-25(29(43)32(45)37-18-9-2)38-31(44)28-27-24(36(27,6)7)21-42(28)33(46)30(35(3,4)5)40-34(47)39-26(23-16-11-10-12-17-23)22-41-19-13-14-20-50(41,48)49/h9,23-28,30H,2,8,10-22H2,1,3-7H3,(H,37,45)(H,38,44)(H2,39,40,47)/t24-,25?,26+,27-,28-,30+/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-(1,1-dioxothiazinan-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-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)-2-[[(1S)-1-cyclohexyl-2-(1,1-dioxothiazinan-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-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 720.98 g/mol, XLogP of 2.71, 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-[[(1S)-1-cyclohexyl-2-(1,1-dioxothiazinan-2-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-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 25190671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).