3-methylbutan-2-yl N-[1-[2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane

C41H66N4O8 — CID 123956631

About 3-methylbutan-2-yl N-[1-[2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane

3-methylbutan-2-yl N-[1-[2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane (PubChem CID 123956631) has the molecular formula C41H66N4O8 and a molecular weight of 743.00 g/mol. Its IUPAC name is 3-methylbutan-2-yl N-[1-[2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane.

Molecular Properties

• Compound Name: 3-methylbutan-2-yl N-[1-[2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane
• PubChem CID: 123956631
• Molecular Formula: C41H66N4O8
• Molecular Weight: 743.00 g/mol
• Exact Mass: 742.49
• IUPAC Name: 3-methylbutan-2-yl N-[1-[2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane
• SMILES: CC(C)CC(CC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)C(C)C)C(C)(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC
• InChI: InChI=1S/C38H58N4O8.C3H8/c1-23(2)21-27(33(46)29(43)18-19-31(45)39-32(35(47)41(9)10)26-15-12-11-13-16-26)22-30(44)28-17-14-20-42(28)36(48)34(38(6,7)8)40-37(49)50-25(5)24(3)4;1-3-2/h11-13,15-16,23-25,27-28,32,34H,14,17-22H2,1-10H3,(H,39,45)(H,40,49);3H2,1-2H3/t25?,27?,28?,32-,34?;/m0./s1
• InChIKey: GUVXWHNAOXJNNV-FREKHOEUSA-N
• XLogP: 6.06
• TPSA: 159.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.00
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl N-[1-[2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane?

The IUPAC name of 3-methylbutan-2-yl N-[1-[2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane (CID 123956631) is 3-methylbutan-2-yl N-[1-[2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane.

What is the SMILES notation for 3-methylbutan-2-yl N-[1-[2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane?

The canonical SMILES for 3-methylbutan-2-yl N-[1-[2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane is CC(C)CC(CC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)C(C)C)C(C)(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC.

What is the InChIKey of 3-methylbutan-2-yl N-[1-[2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane?

The InChIKey is GUVXWHNAOXJNNV-FREKHOEUSA-N. The full InChI is InChI=1S/C38H58N4O8.C3H8/c1-23(2)21-27(33(46)29(43)18-19-31(45)39-32(35(47)41(9)10)26-15-12-11-13-16-26)22-30(44)28-17-14-20-42(28)36(48)34(38(6,7)8)40-37(49)50-25(5)24(3)4;1-3-2/h11-13,15-16,23-25,27-28,32,34H,14,17-22H2,1-10H3,(H,39,45)(H,40,49);3H2,1-2H3/t25?,27?,28?,32-,34?;/m0./s1.

What are the key properties of 3-methylbutan-2-yl N-[1-[2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane?

3-methylbutan-2-yl N-[1-[2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane has a molecular weight of 743.00 g/mol, XLogP of 6.06, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylbutan-2-yl N-[1-[2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane is sourced from PubChem (CID 123956631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).