(2R,3R)-2,3-dihydroxy-N-[[3-[(3-methylphenyl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide

C29H33N3O5 — CID 59134471

IUPAC(2R,3R)-2,3-dihydroxy-N-[[3-[(3-methylphenyl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide
SMILESCc1cccc(COc2cccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N3CCN(c4ccccc4)CC3)c2)c1
InChIInChI=1S/C29H33N3O5/c1-21-7-5-9-23(17-21)20-37-25-12-6-8-22(18-25)19-30-28(35)26(33)27(34)29(36)32-15-13-31(14-16-32)24-10-3-2-4-11-24/h2-12,17-18,26-27,33-34H,13-16,19-20H2,1H3,(H,30,35)/t26-,27-/m1/s1
InChIKeyZUPORRXQUYKPQP-KAYWLYCHSA-N
MW503.60 g/mol
LogP2.26
Rot. Bonds9

About (2R,3R)-2,3-dihydroxy-N-[[3-[(3-methylphenyl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide

(2R,3R)-2,3-dihydroxy-N-[[3-[(3-methylphenyl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide (PubChem CID 59134471) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-N-[[3-[(3-methylphenyl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxy-N-[[3-[(3-methylphenyl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide
PubChem CID59134471
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Name(2R,3R)-2,3-dihydroxy-N-[[3-[(3-methylphenyl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide
SMILESCc1cccc(COc2cccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N3CCN(c4ccccc4)CC3)c2)c1
InChIInChI=1S/C29H33N3O5/c1-21-7-5-9-23(17-21)20-37-25-12-6-8-22(18-25)19-30-28(35)26(33)27(34)29(36)32-15-13-31(14-16-32)24-10-3-2-4-11-24/h2-12,17-18,26-27,33-34H,13-16,19-20H2,1H3,(H,30,35)/t26-,27-/m1/s1
InChIKeyZUPORRXQUYKPQP-KAYWLYCHSA-N
XLogP2.26
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R)-2,3-dihydroxy-N-[[3-(3-methylphenoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide
CID 143478644
N-[(2R)-1-(3-methylphenoxy)propan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 52738130
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108961842
(2R)-2-[[3-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 95003579
N-[(3-methylphenyl)methyl]-3-phenylmethoxybenzamide
CID 50875108
N-[(4-chlorophenyl)methyl]-2,3-dihydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide
CID 58922982
1-[4-[3-[(3-methylphenyl)methoxy]benzoyl]piperazin-1-yl]ethanone
CID 34840464
[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109255963
(2S)-N-[(3-methylphenyl)methyl]-2-phenoxypropanamide
CID 38295049
N-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 52897823
3-(3-methylphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 127121714
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(3-methylphenyl)methylamino]ethanone
CID 108996776

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxy-N-[[3-[(3-methylphenyl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide?
The IUPAC name of (2R,3R)-2,3-dihydroxy-N-[[3-[(3-methylphenyl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide (CID 59134471) is (2R,3R)-2,3-dihydroxy-N-[[3-[(3-methylphenyl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide.
What is the SMILES notation for (2R,3R)-2,3-dihydroxy-N-[[3-[(3-methylphenyl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide?
The canonical SMILES for (2R,3R)-2,3-dihydroxy-N-[[3-[(3-methylphenyl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide is Cc1cccc(COc2cccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N3CCN(c4ccccc4)CC3)c2)c1.
What is the InChIKey of (2R,3R)-2,3-dihydroxy-N-[[3-[(3-methylphenyl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide?
The InChIKey is ZUPORRXQUYKPQP-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-21-7-5-9-23(17-21)20-37-25-12-6-8-22(18-25)19-30-28(35)26(33)27(34)29(36)32-15-13-31(14-16-32)24-10-3-2-4-11-24/h2-12,17-18,26-27,33-34H,13-16,19-20H2,1H3,(H,30,35)/t26-,27-/m1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxy-N-[[3-[(3-methylphenyl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide?
(2R,3R)-2,3-dihydroxy-N-[[3-[(3-methylphenyl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide has a molecular weight of 503.60 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxy-N-[[3-[(3-methylphenyl)methoxy]phenyl]methyl]-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide is sourced from PubChem (CID 59134471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).