2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)acetyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylbutanoic acid

C33H45NO5 — CID 143055102

IUPAC2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)acetyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylbutanoic acid
SMILESCCC(CC)(c1ccc(C(=O)CC2(O)CCCC2)c(C)c1)c1ccc(C(=O)N(C)C(C)(CC)C(=O)O)c(C)c1
InChIInChI=1S/C33H45NO5/c1-8-31(6,30(37)38)34(7)29(36)27-16-14-25(20-23(27)5)33(9-2,10-3)24-13-15-26(22(4)19-24)28(35)21-32(39)17-11-12-18-32/h13-16,19-20,39H,8-12,17-18,21H2,1-7H3,(H,37,38)
InChIKeyKBQLIKARLAZQHC-UHFFFAOYSA-N
MW535.73 g/mol
LogP6.61
Rot. Bonds11

About 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)acetyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylbutanoic acid

2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)acetyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylbutanoic acid (PubChem CID 143055102) has the molecular formula C33H45NO5 and a molecular weight of 535.73 g/mol. Its IUPAC name is 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)acetyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)acetyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylbutanoic acid
PubChem CID143055102
Molecular FormulaC33H45NO5
Molecular Weight535.73 g/mol
Exact Mass535.33
IUPAC Name2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)acetyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylbutanoic acid
SMILESCCC(CC)(c1ccc(C(=O)CC2(O)CCCC2)c(C)c1)c1ccc(C(=O)N(C)C(C)(CC)C(=O)O)c(C)c1
InChIInChI=1S/C33H45NO5/c1-8-31(6,30(37)38)34(7)29(36)27-16-14-25(20-23(27)5)33(9-2,10-3)24-13-15-26(22(4)19-24)28(35)21-32(39)17-11-12-18-32/h13-16,19-20,39H,8-12,17-18,21H2,1-7H3,(H,37,38)
InChIKeyKBQLIKARLAZQHC-UHFFFAOYSA-N
XLogP6.61
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)acetyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)acetyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylbutanoic acid (CID 143055102) is 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)acetyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)acetyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)acetyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylbutanoic acid is CCC(CC)(c1ccc(C(=O)CC2(O)CCCC2)c(C)c1)c1ccc(C(=O)N(C)C(C)(CC)C(=O)O)c(C)c1.
What is the InChIKey of 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)acetyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylbutanoic acid?
The InChIKey is KBQLIKARLAZQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45NO5/c1-8-31(6,30(37)38)34(7)29(36)27-16-14-25(20-23(27)5)33(9-2,10-3)24-13-15-26(22(4)19-24)28(35)21-32(39)17-11-12-18-32/h13-16,19-20,39H,8-12,17-18,21H2,1-7H3,(H,37,38).
What are the key properties of 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)acetyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylbutanoic acid?
2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)acetyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylbutanoic acid has a molecular weight of 535.73 g/mol, XLogP of 6.61, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)acetyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylbutanoic acid is sourced from PubChem (CID 143055102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).