CID 156831702

C27H34ClN4O5Si — CID 156831702

IUPAC—
SMILESCCC(NC(=O)[C@@]([Si])(CC(C)C)NC(=O)NCc1ccccc1)C(=O)C(=O)NCc1cccc(Cl)c1OC
InChIInChI=1S/C27H34ClN4O5Si/c1-5-21(22(33)24(34)29-16-19-12-9-13-20(28)23(19)37-4)31-25(35)27(38,14-17(2)3)32-26(36)30-15-18-10-7-6-8-11-18/h6-13,17,21H,5,14-16H2,1-4H3,(H,29,34)(H,31,35)(H2,30,32,36)/t21?,27-/m0/s1
InChIKeyUSGBURBHCVMLAK-YQAGWJQESA-N
MW558.13 g/mol
LogP2.84
Rot. Bonds13

About CID 156831702

CID 156831702 (PubChem CID 156831702) has the molecular formula C27H34ClN4O5Si and a molecular weight of 558.13 g/mol.

Molecular Properties

Compound NameCID 156831702
PubChem CID156831702
Molecular FormulaC27H34ClN4O5Si
Molecular Weight558.13 g/mol
Exact Mass557.20
IUPAC Name—
SMILESCCC(NC(=O)[C@@]([Si])(CC(C)C)NC(=O)NCc1ccccc1)C(=O)C(=O)NCc1cccc(Cl)c1OC
InChIInChI=1S/C27H34ClN4O5Si/c1-5-21(22(33)24(34)29-16-19-12-9-13-20(28)23(19)37-4)31-25(35)27(38,14-17(2)3)32-26(36)30-15-18-10-7-6-8-11-18/h6-13,17,21H,5,14-16H2,1-4H3,(H,29,34)(H,31,35)(H2,30,32,36)/t21?,27-/m0/s1
InChIKeyUSGBURBHCVMLAK-YQAGWJQESA-N
XLogP2.84
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.13
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 156831735
CID 156831735
3-[[2-(benzylcarbamoylamino)-2-sulfanylacetyl]amino]-N-[(3-fluoro-2-methoxyphenyl)methyl]-2-oxopentanamide
CID 156831758
N-[1-[(3-chloro-2-methoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanamide
CID 166709344
(2S)-2-(benzylcarbamoylamino)-N-[(3S)-1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 156831751
(2S)-2-(benzylcarbamoylamino)-N-[1-[(2-bromophenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 166709313
(2S)-2-(benzylcarbamoylamino)-N-[1,2-dioxo-1-[(4-phenylphenyl)methylamino]pentan-3-yl]-4-methylpentanamide
CID 167427951
2-(benzylcarbamoylamino)-4-methyl-N-[1-[(2-nitrophenyl)methylamino]-1,2-dioxopentan-3-yl]pentanamide
CID 166709312
(2S)-2-(benzylcarbamoylamino)-N-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 166709297
1-[(3-chloro-2-methoxyphenyl)methyl]-3-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]urea
CID 138019424
(2S)-2-[(3,4-dichlorophenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 166709330
2-[(3,4-dichlorophenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 166709331
1-[(3-chloro-2-methoxyphenyl)methyl]-3-(2-fluoroethyl)urea
CID 59778682

Frequently Asked Questions

What is the IUPAC name of CID 156831702?
The IUPAC name of CID 156831702 (CID 156831702) is not available.
What is the SMILES notation for CID 156831702?
The canonical SMILES for CID 156831702 is CCC(NC(=O)[C@@]([Si])(CC(C)C)NC(=O)NCc1ccccc1)C(=O)C(=O)NCc1cccc(Cl)c1OC.
What is the InChIKey of CID 156831702?
The InChIKey is USGBURBHCVMLAK-YQAGWJQESA-N. The full InChI is InChI=1S/C27H34ClN4O5Si/c1-5-21(22(33)24(34)29-16-19-12-9-13-20(28)23(19)37-4)31-25(35)27(38,14-17(2)3)32-26(36)30-15-18-10-7-6-8-11-18/h6-13,17,21H,5,14-16H2,1-4H3,(H,29,34)(H,31,35)(H2,30,32,36)/t21?,27-/m0/s1.
What are the key properties of CID 156831702?
CID 156831702 has a molecular weight of 558.13 g/mol, XLogP of 2.84, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156831702 is sourced from PubChem (CID 156831702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).