(2S,3S)-N-[(2S)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide

C24H37ClN4O6 — CID 59873539

IUPAC(2S,3S)-N-[(2S)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide
SMILESCC(C)C[C@@](O)(C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)NO
InChIInChI=1S/C24H37ClN4O6/c1-16(2)15-24(33,17(3)21(30)28-34)23(32)27-20(14-18-4-6-19(25)7-5-18)22(31)26-8-9-29-10-12-35-13-11-29/h4-7,16-17,20,33-34H,8-15H2,1-3H3,(H,26,31)(H,27,32)(H,28,30)/t17-,20+,24+/m1/s1
InChIKeyMZVPJSZLBPKGQV-YQOVMPOYSA-N
MW513.04 g/mol
LogP0.73
Rot. Bonds12

About (2S,3S)-N-[(2S)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide

(2S,3S)-N-[(2S)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide (PubChem CID 59873539) has the molecular formula C24H37ClN4O6 and a molecular weight of 513.04 g/mol. Its IUPAC name is (2S,3S)-N-[(2S)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2S,3S)-N-[(2S)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide
PubChem CID59873539
Molecular FormulaC24H37ClN4O6
Molecular Weight513.04 g/mol
Exact Mass512.24
IUPAC Name(2S,3S)-N-[(2S)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide
SMILESCC(C)C[C@@](O)(C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)NO
InChIInChI=1S/C24H37ClN4O6/c1-16(2)15-24(33,17(3)21(30)28-34)23(32)27-20(14-18-4-6-19(25)7-5-18)22(31)26-8-9-29-10-12-35-13-11-29/h4-7,16-17,20,33-34H,8-15H2,1-3H3,(H,26,31)(H,27,32)(H,28,30)/t17-,20+,24+/m1/s1
InChIKeyMZVPJSZLBPKGQV-YQOVMPOYSA-N
XLogP0.73
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.04
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide?
The IUPAC name of (2S,3S)-N-[(2S)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide (CID 59873539) is (2S,3S)-N-[(2S)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide.
What is the SMILES notation for (2S,3S)-N-[(2S)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide?
The canonical SMILES for (2S,3S)-N-[(2S)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide is CC(C)C[C@@](O)(C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)NCCN1CCOCC1)[C@H](C)C(=O)NO.
What is the InChIKey of (2S,3S)-N-[(2S)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide?
The InChIKey is MZVPJSZLBPKGQV-YQOVMPOYSA-N. The full InChI is InChI=1S/C24H37ClN4O6/c1-16(2)15-24(33,17(3)21(30)28-34)23(32)27-20(14-18-4-6-19(25)7-5-18)22(31)26-8-9-29-10-12-35-13-11-29/h4-7,16-17,20,33-34H,8-15H2,1-3H3,(H,26,31)(H,27,32)(H,28,30)/t17-,20+,24+/m1/s1.
What are the key properties of (2S,3S)-N-[(2S)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide?
(2S,3S)-N-[(2S)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide has a molecular weight of 513.04 g/mol, XLogP of 0.73, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(2S)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 59873539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).