(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C29H45Cl2N5O5 — CID 58605471

About (1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58605471) has the molecular formula C29H45Cl2N5O5 and a molecular weight of 614.62 g/mol. Its IUPAC name is (1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58605471
• Molecular Formula: C29H45Cl2N5O5
• Molecular Weight: 614.62 g/mol
• Exact Mass: 613.28
• IUPAC Name: (1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(Cl)Cl)C1CCCCC1)C(C)(C)C
• InChI: InChI=1S/C29H45Cl2N5O5/c1-15(28(2,3)4)33-27(41)35-21(17-11-6-5-7-12-17)26(40)36-14-18-20(29(18,30)31)22(36)25(39)34-19(23(37)24(32)38)13-16-9-8-10-16/h15-22H,5-14H2,1-4H3,(H2,32,38)(H,34,39)(H2,33,35,41)/t15?,18-,19-,20-,21-,22-/m0/s1
• InChIKey: UFZXYWAJIIVQMJ-MXKSQONBSA-N
• XLogP: 3.03
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.62
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58605471) is (1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(Cl)Cl)C1CCCCC1)C(C)(C)C.

What is the InChIKey of (1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is UFZXYWAJIIVQMJ-MXKSQONBSA-N. The full InChI is InChI=1S/C29H45Cl2N5O5/c1-15(28(2,3)4)33-27(41)35-21(17-11-6-5-7-12-17)26(40)36-14-18-20(29(18,30)31)22(36)25(39)34-19(23(37)24(32)38)13-16-9-8-10-16/h15-22H,5-14H2,1-4H3,(H2,32,38)(H,34,39)(H2,33,35,41)/t15?,18-,19-,20-,21-,22-/m0/s1.

What are the key properties of (1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 614.62 g/mol, XLogP of 3.03, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-6,6-dichloro-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutan-2-ylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58605471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).