tert-butyl 2-[[2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]carbamoylamino]acetate

C27H43N5O7 — CID 143361995

About tert-butyl 2-[[2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]carbamoylamino]acetate

tert-butyl 2-[[2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]carbamoylamino]acetate (PubChem CID 143361995) has the molecular formula C27H43N5O7 and a molecular weight of 549.67 g/mol. Its IUPAC name is tert-butyl 2-[[2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]carbamoylamino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]carbamoylamino]acetate
• PubChem CID: 143361995
• Molecular Formula: C27H43N5O7
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.32
• IUPAC Name: tert-butyl 2-[[2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]carbamoylamino]acetate
• SMILES: CC(C)(C)OC(=O)CNC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C1(C)CCCC1
• InChI: InChI=1S/C27H43N5O7/c1-26(2,3)39-19(33)15-29-25(38)31-21(27(4)11-5-6-12-27)24(37)32-13-7-8-18(32)23(36)30-17(14-16-9-10-16)20(34)22(28)35/h16-18,21H,5-15H2,1-4H3,(H2,28,35)(H,30,36)(H2,29,31,38)/t17?,18-,21?/m0/s1
• InChIKey: CAPXXWFGBSLWTK-WBTXTPOCSA-N
• XLogP: 0.91
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]carbamoylamino]acetate?

The IUPAC name of tert-butyl 2-[[2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]carbamoylamino]acetate (CID 143361995) is tert-butyl 2-[[2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]carbamoylamino]acetate.

What is the SMILES notation for tert-butyl 2-[[2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]carbamoylamino]acetate?

The canonical SMILES for tert-butyl 2-[[2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]carbamoylamino]acetate is CC(C)(C)OC(=O)CNC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C1(C)CCCC1.

What is the InChIKey of tert-butyl 2-[[2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]carbamoylamino]acetate?

The InChIKey is CAPXXWFGBSLWTK-WBTXTPOCSA-N. The full InChI is InChI=1S/C27H43N5O7/c1-26(2,3)39-19(33)15-29-25(38)31-21(27(4)11-5-6-12-27)24(37)32-13-7-8-18(32)23(36)30-17(14-16-9-10-16)20(34)22(28)35/h16-18,21H,5-15H2,1-4H3,(H2,28,35)(H,30,36)(H2,29,31,38)/t17?,18-,21?/m0/s1.

What are the key properties of tert-butyl 2-[[2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]carbamoylamino]acetate?

tert-butyl 2-[[2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]carbamoylamino]acetate has a molecular weight of 549.67 g/mol, XLogP of 0.91, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]carbamoylamino]acetate is sourced from PubChem (CID 143361995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).