tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate

C33H57N3O8 — CID 23625961

About tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate

tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate (PubChem CID 23625961) has the molecular formula C33H57N3O8 and a molecular weight of 623.83 g/mol. Its IUPAC name is tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
• PubChem CID: 23625961
• Molecular Formula: C33H57N3O8
• Molecular Weight: 623.83 g/mol
• Exact Mass: 623.41
• IUPAC Name: tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@H](C(=O)NCCC(N)=O)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C33H57N3O8/c1-21(2)24(17-23-11-12-28(42-9)29(18-23)43-16-10-15-41-8)19-26(36-32(40)44-33(5,6)7)27(37)20-25(22(3)4)31(39)35-14-13-30(34)38/h11-12,18,21-22,24-27,37H,10,13-17,19-20H2,1-9H3,(H2,34,38)(H,35,39)(H,36,40)/t24-,25-,26-,27-/m0/s1
• InChIKey: LOWGITRKBNXKDT-FWEHEUNISA-N
• XLogP: 4.22
• TPSA: 158.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.83
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
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 tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate (CID 23625961) is tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate is COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@H](C(=O)NCCC(N)=O)C(C)C)C(C)C)ccc1OC.

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

The InChIKey is LOWGITRKBNXKDT-FWEHEUNISA-N. The full InChI is InChI=1S/C33H57N3O8/c1-21(2)24(17-23-11-12-28(42-9)29(18-23)43-16-10-15-41-8)19-26(36-32(40)44-33(5,6)7)27(37)20-25(22(3)4)31(39)35-14-13-30(34)38/h11-12,18,21-22,24-27,37H,10,13-17,19-20H2,1-9H3,(H2,34,38)(H,35,39)(H,36,40)/t24-,25-,26-,27-/m0/s1.

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

tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate has a molecular weight of 623.83 g/mol, XLogP of 4.22, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate is sourced from PubChem (CID 23625961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).