3-methylbutan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C38H58N6O8 — CID 58604796

About 3-methylbutan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

3-methylbutan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 58604796) has the molecular formula C38H58N6O8 and a molecular weight of 726.92 g/mol. Its IUPAC name is 3-methylbutan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 3-methylbutan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58604796
• Molecular Formula: C38H58N6O8
• Molecular Weight: 726.92 g/mol
• Exact Mass: 726.43
• IUPAC Name: 3-methylbutan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCC(NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)OC(C)C(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C38H58N6O8/c1-12-16-25(30(46)33(48)39-19-26(45)41-28(34(49)43(10)11)23-17-14-13-15-18-23)40-32(47)29-27-24(38(27,8)9)20-44(29)35(50)31(37(5,6)7)42-36(51)52-22(4)21(2)3/h13-15,17-18,21-22,24-25,27-29,31H,12,16,19-20H2,1-11H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t22?,24?,25?,27?,28-,29-,31+/m0/s1
• InChIKey: TUTPHURLBOFDMG-CXUDLPGUSA-N
• XLogP: 2.57
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.92
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 3-methylbutan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 58604796) is 3-methylbutan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 3-methylbutan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 3-methylbutan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCCC(NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)OC(C)C(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.

What is the InChIKey of 3-methylbutan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is TUTPHURLBOFDMG-CXUDLPGUSA-N. The full InChI is InChI=1S/C38H58N6O8/c1-12-16-25(30(46)33(48)39-19-26(45)41-28(34(49)43(10)11)23-17-14-13-15-18-23)40-32(47)29-27-24(38(27,8)9)20-44(29)35(50)31(37(5,6)7)42-36(51)52-22(4)21(2)3/h13-15,17-18,21-22,24-25,27-29,31H,12,16,19-20H2,1-11H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t22?,24?,25?,27?,28-,29-,31+/m0/s1.

What are the key properties of 3-methylbutan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

3-methylbutan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 726.92 g/mol, XLogP of 2.57, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylbutan-2-yl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58604796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).