tert-butyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C38H60N6O9 — CID 58605968

About tert-butyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 58605968) has the molecular formula C38H60N6O9 and a molecular weight of 744.93 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58605968
• Molecular Formula: C38H60N6O9
• Molecular Weight: 744.93 g/mol
• Exact Mass: 744.44
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC[C@H](NC(=O)[C@@H]1C(OC(C)(C)C)CCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C38H60N6O9/c1-13-17-24(29(46)32(48)39-22-26(45)41-27(33(49)43(11)12)23-18-15-14-16-19-23)40-31(47)28-25(52-37(5,6)7)20-21-44(28)34(50)30(36(2,3)4)42-35(51)53-38(8,9)10/h14-16,18-19,24-25,27-28,30H,13,17,20-22H2,1-12H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t24-,25?,27?,28-,30+/m0/s1
• InChIKey: QEOAFKFSQWPRHQ-YFOMGIEESA-N
• XLogP: 2.63
• TPSA: 192.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.93
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 58605968) is tert-butyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC[C@H](NC(=O)[C@@H]1C(OC(C)(C)C)CCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QEOAFKFSQWPRHQ-YFOMGIEESA-N. The full InChI is InChI=1S/C38H60N6O9/c1-13-17-24(29(46)32(48)39-22-26(45)41-27(33(49)43(11)12)23-18-15-14-16-19-23)40-31(47)28-25(52-37(5,6)7)20-21-44(28)34(50)30(36(2,3)4)42-35(51)53-38(8,9)10/h14-16,18-19,24-25,27-28,30H,13,17,20-22H2,1-12H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t24-,25?,27?,28-,30+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 744.93 g/mol, XLogP of 2.63, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58605968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).