[(3S,5S,8S)-6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 2,2-dimethylpropanoate

C35H61N3O7 — CID 135712820

About [(3S,5S,8S)-6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 2,2-dimethylpropanoate

[(3S,5S,8S)-6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 2,2-dimethylpropanoate (PubChem CID 135712820) has the molecular formula C35H61N3O7 and a molecular weight of 635.89 g/mol. Its IUPAC name is [(3S,5S,8S)-6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(3S,5S,8S)-6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 2,2-dimethylpropanoate
• PubChem CID: 135712820
• Molecular Formula: C35H61N3O7
• Molecular Weight: 635.89 g/mol
• Exact Mass: 635.45
• IUPAC Name: [(3S,5S,8S)-6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 2,2-dimethylpropanoate
• SMILES: COCCCOc1cc(C[C@@H](CC(N)[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)OC(=O)C(C)(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C35H61N3O7/c1-22(2)25(17-24-13-14-28(43-11)30(18-24)44-16-12-15-42-10)19-27(36)29(45-33(41)34(5,6)7)20-26(23(3)4)31(39)38-21-35(8,9)32(37)40/h13-14,18,22-23,25-27,29H,12,15-17,19-21,36H2,1-11H3,(H2,37,40)(H,38,39)/t25-,26-,27?,29-/m0/s1
• InChIKey: WAYVWMNAGOOBTR-XTVPHNQCSA-N
• XLogP: 4.89
• TPSA: 152.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.89
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8S)-6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(3S,5S,8S)-6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 2,2-dimethylpropanoate (CID 135712820) is [(3S,5S,8S)-6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(3S,5S,8S)-6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(3S,5S,8S)-6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 2,2-dimethylpropanoate is COCCCOc1cc(C[C@@H](CC(N)[C@H](C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)OC(=O)C(C)(C)C)C(C)C)ccc1OC.

What is the InChIKey of [(3S,5S,8S)-6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 2,2-dimethylpropanoate?

The InChIKey is WAYVWMNAGOOBTR-XTVPHNQCSA-N. The full InChI is InChI=1S/C35H61N3O7/c1-22(2)25(17-24-13-14-28(43-11)30(18-24)44-16-12-15-42-10)19-27(36)29(45-33(41)34(5,6)7)20-26(23(3)4)31(39)38-21-35(8,9)32(37)40/h13-14,18,22-23,25-27,29H,12,15-17,19-21,36H2,1-11H3,(H2,37,40)(H,38,39)/t25-,26-,27?,29-/m0/s1.

What are the key properties of [(3S,5S,8S)-6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 2,2-dimethylpropanoate?

[(3S,5S,8S)-6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 2,2-dimethylpropanoate has a molecular weight of 635.89 g/mol, XLogP of 4.89, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,8S)-6-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 135712820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).