tert-butyl N-[(1S)-2-[(2S,4R)-2-[8-[[(2S)-1-amino-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C41H68N4O10 — CID 157325773

About tert-butyl N-[(1S)-2-[(2S,4R)-2-[8-[[(2S)-1-amino-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(2S,4R)-2-[8-[[(2S)-1-amino-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 157325773) has the molecular formula C41H68N4O10 and a molecular weight of 777.01 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(2S,4R)-2-[8-[[(2S)-1-amino-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[(2S,4R)-2-[8-[[(2S)-1-amino-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 157325773
• Molecular Formula: C41H68N4O10
• Molecular Weight: 777.01 g/mol
• Exact Mass: 776.49
• IUPAC Name: tert-butyl N-[(1S)-2-[(2S,4R)-2-[8-[[(2S)-1-amino-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CCCC(CC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@@H](CC(=O)CC(C)(C)C)C(N)=O
• InChI: InChI=1S/C41H68N4O10/c1-11-15-26(35(50)31(47)18-19-33(49)43-29(36(42)51)21-27(46)23-39(2,3)4)20-32(48)30-22-28(54-40(5,6)7)24-45(30)37(52)34(25-16-13-12-14-17-25)44-38(53)55-41(8,9)10/h25-26,28-30,34H,11-24H2,1-10H3,(H2,42,51)(H,43,49)(H,44,53)/t26?,28-,29+,30+,34+/m1/s1
• InChIKey: BERVXESFUIAYTO-VRQMOGSISA-N
• XLogP: 4.90
• TPSA: 208.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	777.01
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 tert-butyl N-[(1S)-2-[(2S,4R)-2-[8-[[(2S)-1-amino-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[(2S,4R)-2-[8-[[(2S)-1-amino-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 157325773) is tert-butyl N-[(1S)-2-[(2S,4R)-2-[8-[[(2S)-1-amino-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[(2S,4R)-2-[8-[[(2S)-1-amino-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[(2S,4R)-2-[8-[[(2S)-1-amino-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CCCC(CC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@@H](CC(=O)CC(C)(C)C)C(N)=O.

What is the InChIKey of tert-butyl N-[(1S)-2-[(2S,4R)-2-[8-[[(2S)-1-amino-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is BERVXESFUIAYTO-VRQMOGSISA-N. The full InChI is InChI=1S/C41H68N4O10/c1-11-15-26(35(50)31(47)18-19-33(49)43-29(36(42)51)21-27(46)23-39(2,3)4)20-32(48)30-22-28(54-40(5,6)7)24-45(30)37(52)34(25-16-13-12-14-17-25)44-38(53)55-41(8,9)10/h25-26,28-30,34H,11-24H2,1-10H3,(H2,42,51)(H,43,49)(H,44,53)/t26?,28-,29+,30+,34+/m1/s1.

What are the key properties of tert-butyl N-[(1S)-2-[(2S,4R)-2-[8-[[(2S)-1-amino-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

tert-butyl N-[(1S)-2-[(2S,4R)-2-[8-[[(2S)-1-amino-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 777.01 g/mol, XLogP of 4.90, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[(2S,4R)-2-[8-[[(2S)-1-amino-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 157325773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).