(1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C27H45N5O6S — CID 58705637

About (1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58705637) has the molecular formula C27H45N5O6S and a molecular weight of 567.75 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58705637
• Molecular Formula: C27H45N5O6S
• Molecular Weight: 567.75 g/mol
• Exact Mass: 567.31
• IUPAC Name: (1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCCNC(=O)C(=O)[C@H](CCC=C)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NS(=O)(=O)N(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C27H45N5O6S/c1-10-12-14-18(21(33)24(35)28-15-13-11-2)29-23(34)20-19-17(27(19,6)7)16-32(20)25(36)22(26(3,4)5)30-39(37,38)31(8)9/h10-11,17-20,22,30H,1-2,12-16H2,3-9H3,(H,28,35)(H,29,34)/t17-,18-,19-,20-,22+/m0/s1
• InChIKey: KNDGUGPEWXNHFU-SPNOPHAYSA-N
• XLogP: 0.99
• TPSA: 144.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.75
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58705637) is (1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCCNC(=O)C(=O)[C@H](CCC=C)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NS(=O)(=O)N(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is KNDGUGPEWXNHFU-SPNOPHAYSA-N. The full InChI is InChI=1S/C27H45N5O6S/c1-10-12-14-18(21(33)24(35)28-15-13-11-2)29-23(34)20-19-17(27(19,6)7)16-32(20)25(36)22(26(3,4)5)30-39(37,38)31(8)9/h10-11,17-20,22,30H,1-2,12-16H2,3-9H3,(H,28,35)(H,29,34)/t17-,18-,19-,20-,22+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 567.75 g/mol, XLogP of 0.99, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(dimethylsulfamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58705637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).