tert-butyl 2-[[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;methanethiol;2-methylpropane

C32H57N5O7S — CID 143101961

About tert-butyl 2-[[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;methanethiol;2-methylpropane

tert-butyl 2-[[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;methanethiol;2-methylpropane (PubChem CID 143101961) has the molecular formula C32H57N5O7S and a molecular weight of 655.90 g/mol. Its IUPAC name is tert-butyl 2-[[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;methanethiol;2-methylpropane.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;methanethiol;2-methylpropane
• PubChem CID: 143101961
• Molecular Formula: C32H57N5O7S
• Molecular Weight: 655.90 g/mol
• Exact Mass: 655.40
• IUPAC Name: tert-butyl 2-[[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;methanethiol;2-methylpropane
• SMILES: CC(C)(C)OC(=O)CNC(=O)NC(C(=O)N1CCCC1C(=O)NC(CC1CC1)C(=O)C(N)=O)C1CCCCC1.CC(C)C.CS
• InChI: InChI=1S/C27H43N5O7.C4H10.CH4S/c1-27(2,3)39-20(33)15-29-26(38)31-21(17-8-5-4-6-9-17)25(37)32-13-7-10-19(32)24(36)30-18(14-16-11-12-16)22(34)23(28)35;1-4(2)3;1-2/h16-19,21H,4-15H2,1-3H3,(H2,28,35)(H,30,36)(H2,29,31,38);4H,1-3H3;2H,1H3
• InChIKey: ZJZIMHGFKQHNTI-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 177.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.90
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;methanethiol;2-methylpropane (CID 143101961) is tert-butyl 2-[[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;methanethiol;2-methylpropane.

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

The canonical SMILES for tert-butyl 2-[[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;methanethiol;2-methylpropane is CC(C)(C)OC(=O)CNC(=O)NC(C(=O)N1CCCC1C(=O)NC(CC1CC1)C(=O)C(N)=O)C1CCCCC1.CC(C)C.CS.

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

The InChIKey is ZJZIMHGFKQHNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N5O7.C4H10.CH4S/c1-27(2,3)39-20(33)15-29-26(38)31-21(17-8-5-4-6-9-17)25(37)32-13-7-10-19(32)24(36)30-18(14-16-11-12-16)22(34)23(28)35;1-4(2)3;1-2/h16-19,21H,4-15H2,1-3H3,(H2,28,35)(H,30,36)(H2,29,31,38);4H,1-3H3;2H,1H3.

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

tert-butyl 2-[[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;methanethiol;2-methylpropane has a molecular weight of 655.90 g/mol, XLogP of 3.11, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;methanethiol;2-methylpropane is sourced from PubChem (CID 143101961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).