1-[2-(tert-butylcarbamoylamino)-2-(2-methylaziridin-2-yl)acetyl]-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide

C34H52N8O7 — CID 142268012

About 1-[2-(tert-butylcarbamoylamino)-2-(2-methylaziridin-2-yl)acetyl]-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide

1-[2-(tert-butylcarbamoylamino)-2-(2-methylaziridin-2-yl)acetyl]-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 142268012) has the molecular formula C34H52N8O7 and a molecular weight of 684.84 g/mol. Its IUPAC name is 1-[2-(tert-butylcarbamoylamino)-2-(2-methylaziridin-2-yl)acetyl]-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(tert-butylcarbamoylamino)-2-(2-methylaziridin-2-yl)acetyl]-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 142268012
• Molecular Formula: C34H52N8O7
• Molecular Weight: 684.84 g/mol
• Exact Mass: 684.40
• IUPAC Name: 1-[2-(tert-butylcarbamoylamino)-2-(2-methylaziridin-2-yl)acetyl]-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
• SMILES: CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)NC(C)(C)C)C1(C)CN1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C34H52N8O7/c1-9-20(2)24(26(44)29(46)35-18-23(43)37-25(30(47)41(7)8)21-14-11-10-12-15-21)38-28(45)22-16-13-17-42(22)31(48)27(34(6)19-36-34)39-32(49)40-33(3,4)5/h10-12,14-15,20,22,24-25,27,36H,9,13,16-19H2,1-8H3,(H,35,46)(H,37,43)(H,38,45)(H2,39,40,49)
• InChIKey: QCKAGWDULWMLQE-UHFFFAOYSA-N
• XLogP: -0.03
• TPSA: 208.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.84
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(tert-butylcarbamoylamino)-2-(2-methylaziridin-2-yl)acetyl]-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-(tert-butylcarbamoylamino)-2-(2-methylaziridin-2-yl)acetyl]-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide (CID 142268012) is 1-[2-(tert-butylcarbamoylamino)-2-(2-methylaziridin-2-yl)acetyl]-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-(tert-butylcarbamoylamino)-2-(2-methylaziridin-2-yl)acetyl]-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-(tert-butylcarbamoylamino)-2-(2-methylaziridin-2-yl)acetyl]-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide is CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)NC(C)(C)C)C1(C)CN1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1.

What is the InChIKey of 1-[2-(tert-butylcarbamoylamino)-2-(2-methylaziridin-2-yl)acetyl]-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is QCKAGWDULWMLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N8O7/c1-9-20(2)24(26(44)29(46)35-18-23(43)37-25(30(47)41(7)8)21-14-11-10-12-15-21)38-28(45)22-16-13-17-42(22)31(48)27(34(6)19-36-34)39-32(49)40-33(3,4)5/h10-12,14-15,20,22,24-25,27,36H,9,13,16-19H2,1-8H3,(H,35,46)(H,37,43)(H,38,45)(H2,39,40,49).

What are the key properties of 1-[2-(tert-butylcarbamoylamino)-2-(2-methylaziridin-2-yl)acetyl]-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide?

1-[2-(tert-butylcarbamoylamino)-2-(2-methylaziridin-2-yl)acetyl]-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 684.84 g/mol, XLogP of -0.03, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(tert-butylcarbamoylamino)-2-(2-methylaziridin-2-yl)acetyl]-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142268012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).