[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethylhexyl)carbamate

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethylhexyl)carbamate

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethylhexyl)carbamate (PubChem CID 158565113) has the molecular formula C39H62N6O7 and a molecular weight of 726.96 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethylhexyl)carbamate.

Molecular Properties

Compound Name	[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethylhexyl)carbamate
PubChem CID	158565113
Molecular Formula	C39H62N6O7
Molecular Weight	726.96 g/mol
Exact Mass	726.47
IUPAC Name	[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethylhexyl)carbamate
SMILES	CC(CCCCCN1C(=O)C=CC1=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCCC(C)(C)C)cc1)C(C)C
InChI	InChI=1S/C39H62N6O7/c1-27(2)35(43-28(3)13-8-7-11-24-45-33(47)19-20-34(45)48)32(46)25-30(14-12-23-41-37(40)50)36(49)44-31-17-15-29(16-18-31)26-52-38(51)42-22-10-9-21-39(4,5)6/h15-20,27-28,30,35,43H,7-14,21-26H2,1-6H3,(H,42,51)(H,44,49)(H3,40,41,50)/t28?,30-,35+/m1/s1
InChIKey	YQPGMLQBAAGIMQ-LVTUGFOTSA-N
XLogP	5.58
TPSA	189.03 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	24
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.96
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethylhexyl)carbamate?

The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethylhexyl)carbamate (CID 158565113) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethylhexyl)carbamate.

What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethylhexyl)carbamate?

The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethylhexyl)carbamate is CC(CCCCCN1C(=O)C=CC1=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCCC(C)(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethylhexyl)carbamate?

The InChIKey is YQPGMLQBAAGIMQ-LVTUGFOTSA-N. The full InChI is InChI=1S/C39H62N6O7/c1-27(2)35(43-28(3)13-8-7-11-24-45-33(47)19-20-34(45)48)32(46)25-30(14-12-23-41-37(40)50)36(49)44-31-17-15-29(16-18-31)26-52-38(51)42-22-10-9-21-39(4,5)6/h15-20,27-28,30,35,43H,7-14,21-26H2,1-6H3,(H,42,51)(H,44,49)(H3,40,41,50)/t28?,30-,35+/m1/s1.

What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethylhexyl)carbamate?

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethylhexyl)carbamate has a molecular weight of 726.96 g/mol, XLogP of 5.58, 24 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[7-(2,5-dioxopyrrol-1-yl)heptan-2-ylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(5,5-dimethylhexyl)carbamate is sourced from PubChem (CID 158565113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).