2,2-dimethylpropyl 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C34H51ClN2O5 — CID 90992906

IUPAC2,2-dimethylpropyl 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCC(C)(C)COC(=O)CCN(CCCc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C34H51ClN2O5/c1-32(2,3)22-41-29(38)11-13-37(31(40)42-33(4,5)6)12-7-8-23-9-10-28(35)27(17-23)30(39)36-21-34-18-24-14-25(19-34)16-26(15-24)20-34/h9-10,17,24-26H,7-8,11-16,18-22H2,1-6H3,(H,36,39)
InChIKeyJYXYWSIDVTWVAS-UHFFFAOYSA-N
MW603.24 g/mol
LogP7.44
Rot. Bonds11

About 2,2-dimethylpropyl 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

2,2-dimethylpropyl 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 90992906) has the molecular formula C34H51ClN2O5 and a molecular weight of 603.24 g/mol. Its IUPAC name is 2,2-dimethylpropyl 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID90992906
Molecular FormulaC34H51ClN2O5
Molecular Weight603.24 g/mol
Exact Mass602.35
IUPAC Name2,2-dimethylpropyl 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCC(C)(C)COC(=O)CCN(CCCc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C34H51ClN2O5/c1-32(2,3)22-41-29(38)11-13-37(31(40)42-33(4,5)6)12-7-8-23-9-10-28(35)27(17-23)30(39)36-21-34-18-24-14-25(19-34)16-26(15-24)20-34/h9-10,17,24-26H,7-8,11-16,18-22H2,1-6H3,(H,36,39)
InChIKeyJYXYWSIDVTWVAS-UHFFFAOYSA-N
XLogP7.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.24
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of 2,2-dimethylpropyl 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 90992906) is 2,2-dimethylpropyl 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for 2,2-dimethylpropyl 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for 2,2-dimethylpropyl 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CC(C)(C)COC(=O)CCN(CCCc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1)C(=O)OC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is JYXYWSIDVTWVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51ClN2O5/c1-32(2,3)22-41-29(38)11-13-37(31(40)42-33(4,5)6)12-7-8-23-9-10-28(35)27(17-23)30(39)36-21-34-18-24-14-25(19-34)16-26(15-24)20-34/h9-10,17,24-26H,7-8,11-16,18-22H2,1-6H3,(H,36,39).
What are the key properties of 2,2-dimethylpropyl 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
2,2-dimethylpropyl 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 603.24 g/mol, XLogP of 7.44, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 90992906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).