[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid

About [(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid

[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid (PubChem CID 68797786) has the molecular formula C28H33ClN4O6 and a molecular weight of 557.05 g/mol. Its IUPAC name is [(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid.

Molecular Properties

Compound Name	[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
PubChem CID	68797786
Molecular Formula	C28H33ClN4O6
Molecular Weight	557.05 g/mol
Exact Mass	556.21
IUPAC Name	[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
SMILES	Cc1cccc(-c2c(Cl)cccc2[C@](O)(CCCNC(=O)O)[C@@H]2CCCN(C(=O)[C@@H]3CC(=O)NC(=O)N3)C2)c1
InChI	InChI=1S/C28H33ClN4O6/c1-17-6-2-7-18(14-17)24-20(9-3-10-21(24)29)28(39,11-5-12-30-27(37)38)19-8-4-13-33(16-19)25(35)22-15-23(34)32-26(36)31-22/h2-3,6-7,9-10,14,19,22,30,39H,4-5,8,11-13,15-16H2,1H3,(H,37,38)(H2,31,32,34,36)/t19-,22+,28+/m1/s1
InChIKey	HIXRWHSWSRLHEI-IMXIINTDSA-N
XLogP	3.39
TPSA	148.07 Å²
H-Bond Donors	5
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.05
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid?

The IUPAC name of [(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid (CID 68797786) is [(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid.

What is the SMILES notation for [(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid?

The canonical SMILES for [(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid is Cc1cccc(-c2c(Cl)cccc2[C@](O)(CCCNC(=O)O)[C@@H]2CCCN(C(=O)[C@@H]3CC(=O)NC(=O)N3)C2)c1.

What is the InChIKey of [(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid?

The InChIKey is HIXRWHSWSRLHEI-IMXIINTDSA-N. The full InChI is InChI=1S/C28H33ClN4O6/c1-17-6-2-7-18(14-17)24-20(9-3-10-21(24)29)28(39,11-5-12-30-27(37)38)19-8-4-13-33(16-19)25(35)22-15-23(34)32-26(36)31-22/h2-3,6-7,9-10,14,19,22,30,39H,4-5,8,11-13,15-16H2,1H3,(H,37,38)(H2,31,32,34,36)/t19-,22+,28+/m1/s1.

What are the key properties of [(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid?

[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid has a molecular weight of 557.05 g/mol, XLogP of 3.39, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid is sourced from PubChem (CID 68797786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).