[4-[[(2R,5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate

About [4-[[(2R,5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate

[4-[[(2R,5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate (PubChem CID 160568451) has the molecular formula C38H68N6O8 and a molecular weight of 737.00 g/mol. Its IUPAC name is [4-[[(2R,5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name	[4-[[(2R,5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate
PubChem CID	160568451
Molecular Formula	C38H68N6O8
Molecular Weight	737.00 g/mol
Exact Mass	736.51
IUPAC Name	[4-[[(2R,5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate
SMILES	CCCOCCOCCOCCC(=O)N[C@H](CC[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(C)(C)C)cc1)C(C)C
InChI	InChI=1S/C38H68N6O8/c1-9-22-49-24-26-51-27-25-50-23-18-34(45)42-33(29(2)3)17-14-31(11-10-19-40-36(39)47)35(46)41-32-15-12-30(13-16-32)28-52-37(48)43(7)20-21-44(8)38(4,5)6/h12-13,15-16,29,31,33H,9-11,14,17-28H2,1-8H3,(H,41,46)(H,42,45)(H3,39,40,47)/t31-,33-/m1/s1
InChIKey	IUKXDNVZMKQDTP-ZQWAWDFXSA-N
XLogP	4.76
TPSA	173.79 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	27
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	737.00
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate?

The IUPAC name of [4-[[(2R,5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate (CID 160568451) is [4-[[(2R,5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2R,5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2R,5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate is CCCOCCOCCOCCC(=O)N[C@H](CC[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(C)(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2R,5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate?

The InChIKey is IUKXDNVZMKQDTP-ZQWAWDFXSA-N. The full InChI is InChI=1S/C38H68N6O8/c1-9-22-49-24-26-51-27-25-50-23-18-34(45)42-33(29(2)3)17-14-31(11-10-19-40-36(39)47)35(46)41-32-15-12-30(13-16-32)28-52-37(48)43(7)20-21-44(8)38(4,5)6/h12-13,15-16,29,31,33H,9-11,14,17-28H2,1-8H3,(H,41,46)(H,42,45)(H3,39,40,47)/t31-,33-/m1/s1.

What are the key properties of [4-[[(2R,5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate?

[4-[[(2R,5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate has a molecular weight of 737.00 g/mol, XLogP of 4.76, 27 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-(2-propoxyethoxy)ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 160568451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).