4-[[(2R)-1,4-dihydroxy-2,3,3-trimethylbutyl]amino]-2-oxo-N-[[4-(phenylcarbamoylamino)phenyl]methyl]butanamide

C25H34N4O5 — CID 144594671

IUPAC4-[[(2R)-1,4-dihydroxy-2,3,3-trimethylbutyl]amino]-2-oxo-N-[[4-(phenylcarbamoylamino)phenyl]methyl]butanamide
SMILESC[C@@H](C(O)NCCC(=O)C(=O)NCc1ccc(NC(=O)Nc2ccccc2)cc1)C(C)(C)CO
InChIInChI=1S/C25H34N4O5/c1-17(25(2,3)16-30)22(32)26-14-13-21(31)23(33)27-15-18-9-11-20(12-10-18)29-24(34)28-19-7-5-4-6-8-19/h4-12,17,22,26,30,32H,13-16H2,1-3H3,(H,27,33)(H2,28,29,34)/t17-,22?/m0/s1
InChIKeyRXCSBYICUIZQES-LBOXEOMUSA-N
MW470.57 g/mol
LogP2.47
Rot. Bonds12

About 4-[[(2R)-1,4-dihydroxy-2,3,3-trimethylbutyl]amino]-2-oxo-N-[[4-(phenylcarbamoylamino)phenyl]methyl]butanamide

4-[[(2R)-1,4-dihydroxy-2,3,3-trimethylbutyl]amino]-2-oxo-N-[[4-(phenylcarbamoylamino)phenyl]methyl]butanamide (PubChem CID 144594671) has the molecular formula C25H34N4O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-[[(2R)-1,4-dihydroxy-2,3,3-trimethylbutyl]amino]-2-oxo-N-[[4-(phenylcarbamoylamino)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-[[(2R)-1,4-dihydroxy-2,3,3-trimethylbutyl]amino]-2-oxo-N-[[4-(phenylcarbamoylamino)phenyl]methyl]butanamide
PubChem CID144594671
Molecular FormulaC25H34N4O5
Molecular Weight470.57 g/mol
Exact Mass470.25
IUPAC Name4-[[(2R)-1,4-dihydroxy-2,3,3-trimethylbutyl]amino]-2-oxo-N-[[4-(phenylcarbamoylamino)phenyl]methyl]butanamide
SMILESC[C@@H](C(O)NCCC(=O)C(=O)NCc1ccc(NC(=O)Nc2ccccc2)cc1)C(C)(C)CO
InChIInChI=1S/C25H34N4O5/c1-17(25(2,3)16-30)22(32)26-14-13-21(31)23(33)27-15-18-9-11-20(12-10-18)29-24(34)28-19-7-5-4-6-8-19/h4-12,17,22,26,30,32H,13-16H2,1-3H3,(H,27,33)(H2,28,29,34)/t17-,22?/m0/s1
InChIKeyRXCSBYICUIZQES-LBOXEOMUSA-N
XLogP2.47
TPSA139.79 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 52.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[[(2R)-1,4-dihydroxy-2,3,3-trimethylbutyl]amino]-2-oxo-N-[[4-(phenylcarbamoylamino)phenyl]methyl]butanamide with MolForge

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Related Compounds

N-[4-[[4-(ethylcarbamoylamino)phenyl]methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 123259068
N-[4-(benzylamino)-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 118272081
N-[4-[(4-fluorophenyl)methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 118353377
(2R)-N-[3-(benzylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 25172418
N-[4-(benzylcarbamoylamino)phenyl]-3-methylbutanamide
CID 32537851
1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylurea
CID 4056614
2,4-dihydroxy-N-[4-[[4-[2-(methanesulfonamido)ethoxy]phenyl]methylamino]-3,4-dioxobutyl]-3,3-dimethylbutanamide
CID 123600266
1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea
CID 43077296
3-methyl-N-[4-(phenylcarbamoylamino)phenyl]butanamide
CID 17193970
1-(4-anilinophenyl)-3-benzylurea
CID 24664594
N-(3-hydroxy-2,2,4-trimethylpentyl)-N'-phenyloxamide
CID 109380534
(2R)-N-[6-[4-(butanoylamino)phenyl]-3,4-dioxohexyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 159197025

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1,4-dihydroxy-2,3,3-trimethylbutyl]amino]-2-oxo-N-[[4-(phenylcarbamoylamino)phenyl]methyl]butanamide?
The IUPAC name of 4-[[(2R)-1,4-dihydroxy-2,3,3-trimethylbutyl]amino]-2-oxo-N-[[4-(phenylcarbamoylamino)phenyl]methyl]butanamide (CID 144594671) is 4-[[(2R)-1,4-dihydroxy-2,3,3-trimethylbutyl]amino]-2-oxo-N-[[4-(phenylcarbamoylamino)phenyl]methyl]butanamide.
What is the SMILES notation for 4-[[(2R)-1,4-dihydroxy-2,3,3-trimethylbutyl]amino]-2-oxo-N-[[4-(phenylcarbamoylamino)phenyl]methyl]butanamide?
The canonical SMILES for 4-[[(2R)-1,4-dihydroxy-2,3,3-trimethylbutyl]amino]-2-oxo-N-[[4-(phenylcarbamoylamino)phenyl]methyl]butanamide is C[C@@H](C(O)NCCC(=O)C(=O)NCc1ccc(NC(=O)Nc2ccccc2)cc1)C(C)(C)CO.
What is the InChIKey of 4-[[(2R)-1,4-dihydroxy-2,3,3-trimethylbutyl]amino]-2-oxo-N-[[4-(phenylcarbamoylamino)phenyl]methyl]butanamide?
The InChIKey is RXCSBYICUIZQES-LBOXEOMUSA-N. The full InChI is InChI=1S/C25H34N4O5/c1-17(25(2,3)16-30)22(32)26-14-13-21(31)23(33)27-15-18-9-11-20(12-10-18)29-24(34)28-19-7-5-4-6-8-19/h4-12,17,22,26,30,32H,13-16H2,1-3H3,(H,27,33)(H2,28,29,34)/t17-,22?/m0/s1.
What are the key properties of 4-[[(2R)-1,4-dihydroxy-2,3,3-trimethylbutyl]amino]-2-oxo-N-[[4-(phenylcarbamoylamino)phenyl]methyl]butanamide?
4-[[(2R)-1,4-dihydroxy-2,3,3-trimethylbutyl]amino]-2-oxo-N-[[4-(phenylcarbamoylamino)phenyl]methyl]butanamide has a molecular weight of 470.57 g/mol, XLogP of 2.47, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1,4-dihydroxy-2,3,3-trimethylbutyl]amino]-2-oxo-N-[[4-(phenylcarbamoylamino)phenyl]methyl]butanamide is sourced from PubChem (CID 144594671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).