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

C28H43Cl2N5O5 — CID 91460357

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

(1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 91460357) has the molecular formula C28H43Cl2N5O5 and a molecular weight of 600.59 g/mol. Its IUPAC name is (1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 91460357
• Molecular Formula: C28H43Cl2N5O5
• Molecular Weight: 600.59 g/mol
• Exact Mass: 599.26
• IUPAC Name: (1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCCNC(=O)C(=O)C(CCC=C)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(Cl)Cl
• InChI: InChI=1S/C28H43Cl2N5O5/c1-9-11-13-17(20(36)23(38)31-14-12-10-2)32-22(37)19-18-16(28(18,29)30)15-35(19)24(39)21(26(3,4)5)33-25(40)34-27(6,7)8/h9-10,16-19,21H,1-2,11-15H2,3-8H3,(H,31,38)(H,32,37)(H2,33,34,40)/t16-,17?,18-,19-,21+/m0/s1
• InChIKey: ROJWNTCEDBGELA-QWYSVXDISA-N
• XLogP: 2.84
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.59
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 (1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 91460357) is (1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide.

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

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

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

The InChIKey is ROJWNTCEDBGELA-QWYSVXDISA-N. The full InChI is InChI=1S/C28H43Cl2N5O5/c1-9-11-13-17(20(36)23(38)31-14-12-10-2)32-22(37)19-18-16(28(18,29)30)15-35(19)24(39)21(26(3,4)5)33-25(40)34-27(6,7)8/h9-10,16-19,21H,1-2,11-15H2,3-8H3,(H,31,38)(H,32,37)(H2,33,34,40)/t16-,17?,18-,19-,21+/m0/s1.

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

(1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 600.59 g/mol, XLogP of 2.84, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 91460357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).