tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbut-3-enoate

C30H47N5O7 — CID 89244354

About tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbut-3-enoate

tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbut-3-enoate (PubChem CID 89244354) has the molecular formula C30H47N5O7 and a molecular weight of 589.73 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbut-3-enoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbut-3-enoate
• PubChem CID: 89244354
• Molecular Formula: C30H47N5O7
• Molecular Weight: 589.73 g/mol
• Exact Mass: 589.35
• IUPAC Name: tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbut-3-enoate
• SMILES: C=C(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H47N5O7/c1-14(2)20(33-28(41)34-21(15(3)4)27(40)42-29(5,6)7)26(39)35-13-17-19(30(17,8)9)22(35)25(38)32-18(12-16-10-11-16)23(36)24(31)37/h14,16-22H,3,10-13H2,1-2,4-9H3,(H2,31,37)(H,32,38)(H2,33,34,41)/t17-,18?,19-,20-,21-,22-/m0/s1
• InChIKey: BMESWQJUMUKHEU-KMPAEFALSA-N
• XLogP: 1.42
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.73
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbut-3-enoate?

The IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbut-3-enoate (CID 89244354) is tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbut-3-enoate.

What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbut-3-enoate?

The canonical SMILES for tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbut-3-enoate is C=C(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbut-3-enoate?

The InChIKey is BMESWQJUMUKHEU-KMPAEFALSA-N. The full InChI is InChI=1S/C30H47N5O7/c1-14(2)20(33-28(41)34-21(15(3)4)27(40)42-29(5,6)7)26(39)35-13-17-19(30(17,8)9)22(35)25(38)32-18(12-16-10-11-16)23(36)24(31)37/h14,16-22H,3,10-13H2,1-2,4-9H3,(H2,31,37)(H,32,38)(H2,33,34,41)/t17-,18?,19-,20-,21-,22-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbut-3-enoate?

tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbut-3-enoate has a molecular weight of 589.73 g/mol, XLogP of 1.42, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbut-3-enoate is sourced from PubChem (CID 89244354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).