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

C30H45Cl2N5O5 — CID 58604981

About (1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-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)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58604981) has the molecular formula C30H45Cl2N5O5 and a molecular weight of 626.63 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)-2-cyclohexylacetyl]-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)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58604981
• Molecular Formula: C30H45Cl2N5O5
• Molecular Weight: 626.63 g/mol
• Exact Mass: 625.28
• IUPAC Name: (1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-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)C1CCCCC1)C2(Cl)Cl
• InChI: InChI=1S/C30H45Cl2N5O5/c1-6-8-15-20(24(38)26(40)33-16-9-7-2)34-25(39)23-21-19(30(21,31)32)17-37(23)27(41)22(18-13-11-10-12-14-18)35-28(42)36-29(3,4)5/h6-7,18-23H,1-2,8-17H2,3-5H3,(H,33,40)(H,34,39)(H2,35,36,42)/t19-,20?,21-,22-,23-/m0/s1
• InChIKey: PCYCBTNPOVCXSK-KLYMBLKMSA-N
• XLogP: 3.38
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.63
LogP ≤ 5	3.38
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)-2-cyclohexylacetyl]-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)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58604981) is (1S,2S,5R)-N-[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-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)-2-cyclohexylacetyl]-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)-2-cyclohexylacetyl]-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)C1CCCCC1)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)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is PCYCBTNPOVCXSK-KLYMBLKMSA-N. The full InChI is InChI=1S/C30H45Cl2N5O5/c1-6-8-15-20(24(38)26(40)33-16-9-7-2)34-25(39)23-21-19(30(21,31)32)17-37(23)27(41)22(18-13-11-10-12-14-18)35-28(42)36-29(3,4)5/h6-7,18-23H,1-2,8-17H2,3-5H3,(H,33,40)(H,34,39)(H2,35,36,42)/t19-,20?,21-,22-,23-/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)-2-cyclohexylacetyl]-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)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 626.63 g/mol, XLogP of 3.38, 13 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)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58604981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).