(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid

C36H53N5O7 — CID 58845738

About (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid

(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 58845738) has the molecular formula C36H53N5O7 and a molecular weight of 667.85 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid
• PubChem CID: 58845738
• Molecular Formula: C36H53N5O7
• Molecular Weight: 667.85 g/mol
• Exact Mass: 667.39
• IUPAC Name: (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid
• SMILES: C[C@H](NC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1
• InChI: InChI=1S/C36H53N5O7/c1-19(21-13-11-10-12-14-21)37-30(44)26(42)23(17-20-15-16-20)38-29(43)25-24-22(36(24,8)9)18-41(25)31(45)27(34(2,3)4)39-33(48)40-28(32(46)47)35(5,6)7/h10-14,19-20,22-25,27-28H,15-18H2,1-9H3,(H,37,44)(H,38,43)(H,46,47)(H2,39,40,48)/t19-,22-,23?,24-,25-,27+,28+/m0/s1
• InChIKey: PVXHZKWTLPSFTF-RUWKDGPXSA-N
• XLogP: 3.41
• TPSA: 174.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.85
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid (CID 58845738) is (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid is C[C@H](NC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1.

What is the InChIKey of (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid?

The InChIKey is PVXHZKWTLPSFTF-RUWKDGPXSA-N. The full InChI is InChI=1S/C36H53N5O7/c1-19(21-13-11-10-12-14-21)37-30(44)26(42)23(17-20-15-16-20)38-29(43)25-24-22(36(24,8)9)18-41(25)31(45)27(34(2,3)4)39-33(48)40-28(32(46)47)35(5,6)7/h10-14,19-20,22-25,27-28H,15-18H2,1-9H3,(H,37,44)(H,38,43)(H,46,47)(H2,39,40,48)/t19-,22-,23?,24-,25-,27+,28+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid?

(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 667.85 g/mol, XLogP of 3.41, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 58845738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).