(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]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

C34H59N7O7S — CID 25190673

IUPAC(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]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](CN1CCCN(C)S1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C34H59N7O7S/c1-12-15-22(26(42)29(44)35-16-13-2)36-28(43)25-24-21(34(24,9)10)19-41(25)30(45)27(33(6,7)8)38-31(46)37-23(32(3,4)5)20-40-18-14-17-39(11)49(40,47)48/h13,21-25,27H,2,12,14-20H2,1,3-11H3,(H,35,44)(H,36,43)(H2,37,38,46)/t21-,22?,23+,24-,25-,27+/m0/s1
InChIKeyLFXDCSPJVLVDLP-QJAMBONQSA-N
MW709.95 g/mol
LogP1.64
Rot. Bonds13

About (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]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-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]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 25190673) has the molecular formula C34H59N7O7S and a molecular weight of 709.95 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]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-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]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 CID25190673
Molecular FormulaC34H59N7O7S
Molecular Weight709.95 g/mol
Exact Mass709.42
IUPAC Name(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]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](CN1CCCN(C)S1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C34H59N7O7S/c1-12-15-22(26(42)29(44)35-16-13-2)36-28(43)25-24-21(34(24,9)10)19-41(25)30(45)27(33(6,7)8)38-31(46)37-23(32(3,4)5)20-40-18-14-17-39(11)49(40,47)48/h13,21-25,27H,2,12,14-20H2,1,3-11H3,(H,35,44)(H,36,43)(H2,37,38,46)/t21-,22?,23+,24-,25-,27+/m0/s1
InChIKeyLFXDCSPJVLVDLP-QJAMBONQSA-N
XLogP1.64
TPSA177.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.95
LogP ≤ 51.64
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]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-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]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 25190673) is (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]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-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]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-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]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](CN1CCCN(C)S1(=O)=O)C(C)(C)C)C(C)(C)C)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]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 LFXDCSPJVLVDLP-QJAMBONQSA-N. The full InChI is InChI=1S/C34H59N7O7S/c1-12-15-22(26(42)29(44)35-16-13-2)36-28(43)25-24-21(34(24,9)10)19-41(25)30(45)27(33(6,7)8)38-31(46)37-23(32(3,4)5)20-40-18-14-17-39(11)49(40,47)48/h13,21-25,27H,2,12,14-20H2,1,3-11H3,(H,35,44)(H,36,43)(H2,37,38,46)/t21-,22?,23+,24-,25-,27+/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]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-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]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 709.95 g/mol, XLogP of 1.64, 13 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-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]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 25190673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).