(1-cyclopentyl-2-methylpropan-2-yl) (2S)-2-[2-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)piperidin-4-yl]ethylamino]-3-hydroxypropanoate

C29H46N2O6 — CID 89497015

IUPAC(1-cyclopentyl-2-methylpropan-2-yl) (2S)-2-[2-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)piperidin-4-yl]ethylamino]-3-hydroxypropanoate
SMILESCC(C)c1cc(C(=O)N2CCC(CCN[C@@H](CO)C(=O)OC(C)(C)CC3CCCC3)CC2)c(O)cc1O
InChIInChI=1S/C29H46N2O6/c1-19(2)22-15-23(26(34)16-25(22)33)27(35)31-13-10-20(11-14-31)9-12-30-24(18-32)28(36)37-29(3,4)17-21-7-5-6-8-21/h15-16,19-21,24,30,32-34H,5-14,17-18H2,1-4H3/t24-/m0/s1
InChIKeyNWMVYOGJWBZNBI-DEOSSOPVSA-N
MW518.70 g/mol
LogP4.32
Rot. Bonds11

About (1-cyclopentyl-2-methylpropan-2-yl) (2S)-2-[2-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)piperidin-4-yl]ethylamino]-3-hydroxypropanoate

(1-cyclopentyl-2-methylpropan-2-yl) (2S)-2-[2-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)piperidin-4-yl]ethylamino]-3-hydroxypropanoate (PubChem CID 89497015) has the molecular formula C29H46N2O6 and a molecular weight of 518.70 g/mol. Its IUPAC name is (1-cyclopentyl-2-methylpropan-2-yl) (2S)-2-[2-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)piperidin-4-yl]ethylamino]-3-hydroxypropanoate.

Molecular Properties

Compound Name(1-cyclopentyl-2-methylpropan-2-yl) (2S)-2-[2-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)piperidin-4-yl]ethylamino]-3-hydroxypropanoate
PubChem CID89497015
Molecular FormulaC29H46N2O6
Molecular Weight518.70 g/mol
Exact Mass518.34
IUPAC Name(1-cyclopentyl-2-methylpropan-2-yl) (2S)-2-[2-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)piperidin-4-yl]ethylamino]-3-hydroxypropanoate
SMILESCC(C)c1cc(C(=O)N2CCC(CCN[C@@H](CO)C(=O)OC(C)(C)CC3CCCC3)CC2)c(O)cc1O
InChIInChI=1S/C29H46N2O6/c1-19(2)22-15-23(26(34)16-25(22)33)27(35)31-13-10-20(11-14-31)9-12-30-24(18-32)28(36)37-29(3,4)17-21-7-5-6-8-21/h15-16,19-21,24,30,32-34H,5-14,17-18H2,1-4H3/t24-/m0/s1
InChIKeyNWMVYOGJWBZNBI-DEOSSOPVSA-N
XLogP4.32
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.70
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-cyclopentyl-2-methylpropan-2-yl) (2S)-2-[2-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)piperidin-4-yl]ethylamino]-3-hydroxypropanoate?
The IUPAC name of (1-cyclopentyl-2-methylpropan-2-yl) (2S)-2-[2-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)piperidin-4-yl]ethylamino]-3-hydroxypropanoate (CID 89497015) is (1-cyclopentyl-2-methylpropan-2-yl) (2S)-2-[2-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)piperidin-4-yl]ethylamino]-3-hydroxypropanoate.
What is the SMILES notation for (1-cyclopentyl-2-methylpropan-2-yl) (2S)-2-[2-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)piperidin-4-yl]ethylamino]-3-hydroxypropanoate?
The canonical SMILES for (1-cyclopentyl-2-methylpropan-2-yl) (2S)-2-[2-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)piperidin-4-yl]ethylamino]-3-hydroxypropanoate is CC(C)c1cc(C(=O)N2CCC(CCN[C@@H](CO)C(=O)OC(C)(C)CC3CCCC3)CC2)c(O)cc1O.
What is the InChIKey of (1-cyclopentyl-2-methylpropan-2-yl) (2S)-2-[2-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)piperidin-4-yl]ethylamino]-3-hydroxypropanoate?
The InChIKey is NWMVYOGJWBZNBI-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H46N2O6/c1-19(2)22-15-23(26(34)16-25(22)33)27(35)31-13-10-20(11-14-31)9-12-30-24(18-32)28(36)37-29(3,4)17-21-7-5-6-8-21/h15-16,19-21,24,30,32-34H,5-14,17-18H2,1-4H3/t24-/m0/s1.
What are the key properties of (1-cyclopentyl-2-methylpropan-2-yl) (2S)-2-[2-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)piperidin-4-yl]ethylamino]-3-hydroxypropanoate?
(1-cyclopentyl-2-methylpropan-2-yl) (2S)-2-[2-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)piperidin-4-yl]ethylamino]-3-hydroxypropanoate has a molecular weight of 518.70 g/mol, XLogP of 4.32, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopentyl-2-methylpropan-2-yl) (2S)-2-[2-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)piperidin-4-yl]ethylamino]-3-hydroxypropanoate is sourced from PubChem (CID 89497015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).