[4-[[(2S)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]heptanoyl]amino]phenyl]methyl N,N-dimethylcarbamate

About [4-[[(2S)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]heptanoyl]amino]phenyl]methyl N,N-dimethylcarbamate

[4-[[(2S)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]heptanoyl]amino]phenyl]methyl N,N-dimethylcarbamate (PubChem CID 59841886) has the molecular formula C36H55N7O9 and a molecular weight of 729.88 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]heptanoyl]amino]phenyl]methyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name	[4-[[(2S)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]heptanoyl]amino]phenyl]methyl N,N-dimethylcarbamate
PubChem CID	59841886
Molecular Formula	C36H55N7O9
Molecular Weight	729.88 g/mol
Exact Mass	729.41
IUPAC Name	[4-[[(2S)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]heptanoyl]amino]phenyl]methyl N,N-dimethylcarbamate
SMILES	CCCCC[C@H](NC(=O)[C@@H](NCCNC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O)C(C)C)C(=O)Nc1ccc(COC(=O)N(C)C)cc1
InChI	InChI=1S/C36H55N7O9/c1-6-7-8-9-28(34(48)40-27-12-10-26(11-13-27)24-52-36(50)42(4)5)41-35(49)33(25(2)3)39-19-18-37-30(45)17-22-51-23-20-38-29(44)16-21-43-31(46)14-15-32(43)47/h10-15,25,28,33,39H,6-9,16-24H2,1-5H3,(H,37,45)(H,38,44)(H,40,48)(H,41,49)/t28-,33-/m0/s1
InChIKey	HWYKKNCUWTZOKZ-UVMMSNCQSA-N
XLogP	1.46
TPSA	204.58 Å²
H-Bond Donors	5
H-Bond Acceptors	10
Rotatable Bonds	24
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.88
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]heptanoyl]amino]phenyl]methyl N,N-dimethylcarbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]heptanoyl]amino]phenyl]methyl N,N-dimethylcarbamate (CID 59841886) is [4-[[(2S)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]heptanoyl]amino]phenyl]methyl N,N-dimethylcarbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]heptanoyl]amino]phenyl]methyl N,N-dimethylcarbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]heptanoyl]amino]phenyl]methyl N,N-dimethylcarbamate is CCCCC[C@H](NC(=O)[C@@H](NCCNC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O)C(C)C)C(=O)Nc1ccc(COC(=O)N(C)C)cc1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]heptanoyl]amino]phenyl]methyl N,N-dimethylcarbamate?

The InChIKey is HWYKKNCUWTZOKZ-UVMMSNCQSA-N. The full InChI is InChI=1S/C36H55N7O9/c1-6-7-8-9-28(34(48)40-27-12-10-26(11-13-27)24-52-36(50)42(4)5)41-35(49)33(25(2)3)39-19-18-37-30(45)17-22-51-23-20-38-29(44)16-21-43-31(46)14-15-32(43)47/h10-15,25,28,33,39H,6-9,16-24H2,1-5H3,(H,37,45)(H,38,44)(H,40,48)(H,41,49)/t28-,33-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]heptanoyl]amino]phenyl]methyl N,N-dimethylcarbamate?

[4-[[(2S)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]heptanoyl]amino]phenyl]methyl N,N-dimethylcarbamate has a molecular weight of 729.88 g/mol, XLogP of 1.46, 24 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]ethylamino]-3-methylbutanoyl]amino]heptanoyl]amino]phenyl]methyl N,N-dimethylcarbamate is sourced from PubChem (CID 59841886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).