N-(2-chlorophenyl)-3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide

C28H34ClN9O3 — CID 58948951

IUPACN-(2-chlorophenyl)-3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)Nc4ccccc4Cl)cc3)nc(N3CCC[C@@H](O)C3)n2)C1
InChIInChI=1S/C28H34ClN9O3/c29-22-5-1-2-6-23(22)33-25(41)13-24(40)17-7-9-20(10-8-17)32-26-34-27(37-11-3-4-21(39)16-37)36-28(35-26)38-14-18(30)12-19(31)15-38/h1-2,5-10,18-19,21,39H,3-4,11-16,30-31H2,(H,33,41)(H,32,34,35,36)/t18-,19+,21-/m1/s1
InChIKeyNEXSIQPLUWUXCP-SVFBPWRDSA-N
MW580.09 g/mol
LogP2.31
Rot. Bonds8

About N-(2-chlorophenyl)-3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide

N-(2-chlorophenyl)-3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide (PubChem CID 58948951) has the molecular formula C28H34ClN9O3 and a molecular weight of 580.09 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide
PubChem CID58948951
Molecular FormulaC28H34ClN9O3
Molecular Weight580.09 g/mol
Exact Mass579.25
IUPAC NameN-(2-chlorophenyl)-3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)Nc4ccccc4Cl)cc3)nc(N3CCC[C@@H](O)C3)n2)C1
InChIInChI=1S/C28H34ClN9O3/c29-22-5-1-2-6-23(22)33-25(41)13-24(40)17-7-9-20(10-8-17)32-26-34-27(37-11-3-4-21(39)16-37)36-28(35-26)38-14-18(30)12-19(31)15-38/h1-2,5-10,18-19,21,39H,3-4,11-16,30-31H2,(H,33,41)(H,32,34,35,36)/t18-,19+,21-/m1/s1
InChIKeyNEXSIQPLUWUXCP-SVFBPWRDSA-N
XLogP2.31
TPSA175.62 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.09
LogP ≤ 52.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide?
The IUPAC name of N-(2-chlorophenyl)-3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide (CID 58948951) is N-(2-chlorophenyl)-3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide.
What is the SMILES notation for N-(2-chlorophenyl)-3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide?
The canonical SMILES for N-(2-chlorophenyl)-3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)Nc4ccccc4Cl)cc3)nc(N3CCC[C@@H](O)C3)n2)C1.
What is the InChIKey of N-(2-chlorophenyl)-3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide?
The InChIKey is NEXSIQPLUWUXCP-SVFBPWRDSA-N. The full InChI is InChI=1S/C28H34ClN9O3/c29-22-5-1-2-6-23(22)33-25(41)13-24(40)17-7-9-20(10-8-17)32-26-34-27(37-11-3-4-21(39)16-37)36-28(35-26)38-14-18(30)12-19(31)15-38/h1-2,5-10,18-19,21,39H,3-4,11-16,30-31H2,(H,33,41)(H,32,34,35,36)/t18-,19+,21-/m1/s1.
What are the key properties of N-(2-chlorophenyl)-3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide?
N-(2-chlorophenyl)-3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide has a molecular weight of 580.09 g/mol, XLogP of 2.31, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-3-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide is sourced from PubChem (CID 58948951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).