tert-butyl N-[(5S,6S,8S)-8-(benzylcarbamoyl)-6-methoxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethylundecan-5-yl]carbamate

About tert-butyl N-[(5S,6S,8S)-8-(benzylcarbamoyl)-6-methoxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethylundecan-5-yl]carbamate

tert-butyl N-[(5S,6S,8S)-8-(benzylcarbamoyl)-6-methoxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethylundecan-5-yl]carbamate (PubChem CID 143053767) has the molecular formula C39H62N2O7 and a molecular weight of 670.93 g/mol. Its IUPAC name is tert-butyl N-[(5S,6S,8S)-8-(benzylcarbamoyl)-6-methoxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethylundecan-5-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[(5S,6S,8S)-8-(benzylcarbamoyl)-6-methoxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethylundecan-5-yl]carbamate
PubChem CID	143053767
Molecular Formula	C39H62N2O7
Molecular Weight	670.93 g/mol
Exact Mass	670.46
IUPAC Name	tert-butyl N-[(5S,6S,8S)-8-(benzylcarbamoyl)-6-methoxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethylundecan-5-yl]carbamate
SMILES	CCC(C)[C@H](C[C@H](OC)[C@H](CC(Cc1ccc(OC)c(OCCCOC)c1)C(C)C)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChI	InChI=1S/C39H62N2O7/c1-11-28(4)32(37(42)40-26-29-16-13-12-14-17-29)25-35(46-10)33(41-38(43)48-39(5,6)7)24-31(27(2)3)22-30-18-19-34(45-9)36(23-30)47-21-15-20-44-8/h12-14,16-19,23,27-28,31-33,35H,11,15,20-22,24-26H2,1-10H3,(H,40,42)(H,41,43)/t28?,31?,32-,33-,35-/m0/s1
InChIKey	BNUHCUIUVLUOEQ-VIOAWJHUSA-N
XLogP	7.59
TPSA	104.35 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	21
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.93
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S,6S,8S)-8-(benzylcarbamoyl)-6-methoxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethylundecan-5-yl]carbamate?

The IUPAC name of tert-butyl N-[(5S,6S,8S)-8-(benzylcarbamoyl)-6-methoxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethylundecan-5-yl]carbamate (CID 143053767) is tert-butyl N-[(5S,6S,8S)-8-(benzylcarbamoyl)-6-methoxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethylundecan-5-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(5S,6S,8S)-8-(benzylcarbamoyl)-6-methoxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethylundecan-5-yl]carbamate is CCC(C)[C@H](C[C@H](OC)[C@H](CC(Cc1ccc(OC)c(OCCCOC)c1)C(C)C)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1.

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

The InChIKey is BNUHCUIUVLUOEQ-VIOAWJHUSA-N. The full InChI is InChI=1S/C39H62N2O7/c1-11-28(4)32(37(42)40-26-29-16-13-12-14-17-29)25-35(46-10)33(41-38(43)48-39(5,6)7)24-31(27(2)3)22-30-18-19-34(45-9)36(23-30)47-21-15-20-44-8/h12-14,16-19,23,27-28,31-33,35H,11,15,20-22,24-26H2,1-10H3,(H,40,42)(H,41,43)/t28?,31?,32-,33-,35-/m0/s1.

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

tert-butyl N-[(5S,6S,8S)-8-(benzylcarbamoyl)-6-methoxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethylundecan-5-yl]carbamate has a molecular weight of 670.93 g/mol, XLogP of 7.59, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S,6S,8S)-8-(benzylcarbamoyl)-6-methoxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethylundecan-5-yl]carbamate is sourced from PubChem (CID 143053767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).