CID 156831735

C26H32BrN4O4Si — CID 156831735

IUPAC—
SMILESCCC(NC(=O)[C@@]([Si])(CC(C)C)NC(=O)NCc1ccccc1)C(=O)C(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C26H32BrN4O4Si/c1-4-21(22(32)23(33)28-15-19-10-12-20(27)13-11-19)30-24(34)26(36,14-17(2)3)31-25(35)29-16-18-8-6-5-7-9-18/h5-13,17,21H,4,14-16H2,1-3H3,(H,28,33)(H,30,34)(H2,29,31,35)/t21?,26-/m0/s1
InChIKeyHGEDEZGKTYTTIM-UQTORGHUSA-N
MW572.56 g/mol
LogP2.94
Rot. Bonds12

About CID 156831735

CID 156831735 (PubChem CID 156831735) has the molecular formula C26H32BrN4O4Si and a molecular weight of 572.56 g/mol.

Molecular Properties

Compound NameCID 156831735
PubChem CID156831735
Molecular FormulaC26H32BrN4O4Si
Molecular Weight572.56 g/mol
Exact Mass571.14
IUPAC Name—
SMILESCCC(NC(=O)[C@@]([Si])(CC(C)C)NC(=O)NCc1ccccc1)C(=O)C(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C26H32BrN4O4Si/c1-4-21(22(32)23(33)28-15-19-10-12-20(27)13-11-19)30-24(34)26(36,14-17(2)3)31-25(35)29-16-18-8-6-5-7-9-18/h5-13,17,21H,4,14-16H2,1-3H3,(H,28,33)(H,30,34)(H2,29,31,35)/t21?,26-/m0/s1
InChIKeyHGEDEZGKTYTTIM-UQTORGHUSA-N
XLogP2.94
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.56
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 156831702
CID 156831702
(2S)-2-(benzylcarbamoylamino)-N-[1,2-dioxo-1-[(4-phenylphenyl)methylamino]pentan-3-yl]-4-methylpentanamide
CID 167427951
(2S)-2-(benzylcarbamoylamino)-N-[1-[(2-bromophenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 166709313
2-(benzylcarbamoylamino)-4-methyl-N-[1-[(2-nitrophenyl)methylamino]-1,2-dioxopentan-3-yl]pentanamide
CID 166709312
(2S)-2-(benzylcarbamoylamino)-N-[(3S)-1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 156831751
1-benzyl-3-butan-2-ylurea
CID 10512480
(2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 107145439
(2S)-2-(benzylcarbamoylamino)-4-methyl-N-[1-[(1-methylbenzimidazol-5-yl)methylamino]-1,2-dioxopentan-3-yl]pentanamide
CID 166709412
2-[(4-bromophenyl)methylamino]-2-oxoacetic acid;ethane
CID 145068790
(2S)-2-(benzylcarbamoylamino)-N-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 166709297
2-(benzylcarbamoylamino)-4-methyl-N-(2-oxopentan-3-yl)pentanamide
CID 166719691
3-[[2-(benzylcarbamoylamino)-2-sulfanylacetyl]amino]-N-[(3-fluoro-2-methoxyphenyl)methyl]-2-oxopentanamide
CID 156831758

Frequently Asked Questions

What is the IUPAC name of CID 156831735?
The IUPAC name of CID 156831735 (CID 156831735) is not available.
What is the SMILES notation for CID 156831735?
The canonical SMILES for CID 156831735 is CCC(NC(=O)[C@@]([Si])(CC(C)C)NC(=O)NCc1ccccc1)C(=O)C(=O)NCc1ccc(Br)cc1.
What is the InChIKey of CID 156831735?
The InChIKey is HGEDEZGKTYTTIM-UQTORGHUSA-N. The full InChI is InChI=1S/C26H32BrN4O4Si/c1-4-21(22(32)23(33)28-15-19-10-12-20(27)13-11-19)30-24(34)26(36,14-17(2)3)31-25(35)29-16-18-8-6-5-7-9-18/h5-13,17,21H,4,14-16H2,1-3H3,(H,28,33)(H,30,34)(H2,29,31,35)/t21?,26-/m0/s1.
What are the key properties of CID 156831735?
CID 156831735 has a molecular weight of 572.56 g/mol, XLogP of 2.94, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156831735 is sourced from PubChem (CID 156831735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).