3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C29H41ClN2O5 — CID 22496622

IUPAC3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N(CCCc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1)CCC(=O)O
InChIInChI=1S/C29H41ClN2O5/c1-28(2,3)37-27(36)32(10-8-25(33)34)9-4-5-19-6-7-24(30)23(14-19)26(35)31-18-29-15-20-11-21(16-29)13-22(12-20)17-29/h6-7,14,20-22H,4-5,8-13,15-18H2,1-3H3,(H,31,35)(H,33,34)
InChIKeyALZGRGVTZRFUOE-UHFFFAOYSA-N
MW533.11 g/mol
LogP5.93
Rot. Bonds10

About 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 22496622) has the molecular formula C29H41ClN2O5 and a molecular weight of 533.11 g/mol. Its IUPAC name is 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID22496622
Molecular FormulaC29H41ClN2O5
Molecular Weight533.11 g/mol
Exact Mass532.27
IUPAC Name3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N(CCCc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1)CCC(=O)O
InChIInChI=1S/C29H41ClN2O5/c1-28(2,3)37-27(36)32(10-8-25(33)34)9-4-5-19-6-7-24(30)23(14-19)26(35)31-18-29-15-20-11-21(16-29)13-22(12-20)17-29/h6-7,14,20-22H,4-5,8-13,15-18H2,1-3H3,(H,31,35)(H,33,34)
InChIKeyALZGRGVTZRFUOE-UHFFFAOYSA-N
XLogP5.93
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.11
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethylpropyl 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 90992906
N-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide
CID 10295424
N-(1-adamantylmethyl)-5-[3-[(2-amino-2-methylpropyl)amino]propyl]-2-chlorobenzamide
CID 10298759
N-(1-adamantylmethyl)-2-chloro-5-[3-(prop-2-enylamino)propyl]benzamide
CID 10222654
N-(1-adamantylmethyl)-2-chloro-5-[3-(2-fluoroethylamino)propyl]benzamide
CID 10136060
N-(1-adamantylmethyl)-2-chloro-5-[(3S)-3,4-dihydroxybutyl]benzamide
CID 69483573
3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid
CID 18381486
N-(1-adamantylmethyl)-2-chloro-5-(methylamino)benzamide
CID 20670042
tert-butyl N-[2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chloroanilino]ethylamino]ethyl]carbamate
CID 131724406
2-chloro-5-[3-(dimethylamino)propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide
CID 20776193
2-chloro-5-[3-(diethylamino)propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide
CID 20776188
N-(1-adamantylmethyl)-2-chloro-5-[2-(dimethylamino)ethoxy]benzamide
CID 20670038

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 22496622) is 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CC(C)(C)OC(=O)N(CCCc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1)CCC(=O)O.
What is the InChIKey of 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is ALZGRGVTZRFUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41ClN2O5/c1-28(2,3)37-27(36)32(10-8-25(33)34)9-4-5-19-6-7-24(30)23(14-19)26(35)31-18-29-15-20-11-21(16-29)13-22(12-20)17-29/h6-7,14,20-22H,4-5,8-13,15-18H2,1-3H3,(H,31,35)(H,33,34).
What are the key properties of 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 533.11 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 22496622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).