Terephthalamide scaffold, 24

C23H36N2O5 — CID 11339175

IUPACmethyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OC)NC(=O)C1=C(C=C(C=C1)C(=O)N(C(C)C)C(C)C)OC(C)C
InChIInChI=1S/C23H36N2O5/c1-13(2)20(23(28)29-9)24-21(26)18-11-10-17(12-19(18)30-16(7)8)22(27)25(14(3)4)15(5)6/h10-16,20H,1-9H3,(H,24,26)/t20-/m0/s1
InChIKeyBGSQJLBMFYVHEF-FQEVSTJZSA-N
MW420.50 g/mol
LogP4.30
Rot. Bonds10

About Terephthalamide scaffold, 24

Terephthalamide scaffold, 24 (PubChem CID 11339175) has the molecular formula C23H36N2O5 and a molecular weight of 420.50 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound NameTerephthalamide scaffold, 24
PubChem CID11339175
Molecular FormulaC23H36N2O5
Molecular Weight420.50 g/mol
Exact Mass420.26
IUPAC Namemethyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OC)NC(=O)C1=C(C=C(C=C1)C(=O)N(C(C)C)C(C)C)OC(C)C
InChIInChI=1S/C23H36N2O5/c1-13(2)20(23(28)29-9)24-21(26)18-11-10-17(12-19(18)30-16(7)8)22(27)25(14(3)4)15(5)6/h10-16,20H,1-9H3,(H,24,26)/t20-/m0/s1
InChIKeyBGSQJLBMFYVHEF-FQEVSTJZSA-N
XLogP4.30
TPSA84.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity580

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ebalzotan
CID 9797080
Mersalyl
CID 9806195
(2-Ethoxy-benzoylamino)-acetic acid
CID 748023
(S)-2-(4-Diisopropylcarbamoyl-2-isopropoxy-benzoylamino)-4-methyl-pentanoic acid methyl ester
CID 11316476
Terephthalamide scaffold, 10
CID 11750522
N-[(2s,4s,5s,7r)-4-Amino-8-(Butylamino)-5-Hydroxy-7-Methyl-2-(1-Methylethyl)-8-Oxooctyl]-2-(3-Methoxypropoxy)benzamide
CID 9805752
Terephthalamide scaffold, 26
CID 11774143
N-[(2r,4s,5s,7r)-4-Amino-8-(Butylamino)-5-Hydroxy-2,7-Dimethyl-8-Oxooctyl]-2-(3-Methoxypropoxy)benzamide
CID 10004699
2-{[(2-Methoxy-1-methylethyl)amino]carbonyl}phenyl acetate
CID 2905306
N-((2S,3S,5S)-2-amino-5-(butylcarbamoyl)-3-hydroxy-6-methylheptyl)-4-ethyl-N-isopropyl-3-(3-methoxypropoxy)benzamide
CID 45270275
(2S)-2-[[(1S)-5-[[2-(2-acetamidoethoxy)benzoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 118706016
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-[(2-ethoxybenzoyl)amino]acetate
CID 2363865

Frequently Asked Questions

What is the IUPAC name of Terephthalamide scaffold, 24?
The IUPAC name of Terephthalamide scaffold, 24 (CID 11339175) is methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for Terephthalamide scaffold, 24?
The canonical SMILES for Terephthalamide scaffold, 24 is CC(C)[C@@H](C(=O)OC)NC(=O)C1=C(C=C(C=C1)C(=O)N(C(C)C)C(C)C)OC(C)C.
What is the InChIKey of Terephthalamide scaffold, 24?
The InChIKey is BGSQJLBMFYVHEF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H36N2O5/c1-13(2)20(23(28)29-9)24-21(26)18-11-10-17(12-19(18)30-16(7)8)22(27)25(14(3)4)15(5)6/h10-16,20H,1-9H3,(H,24,26)/t20-/m0/s1.
What are the key properties of Terephthalamide scaffold, 24?
Terephthalamide scaffold, 24 has a molecular weight of 420.50 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Terephthalamide scaffold, 24 is sourced from PubChem (CID 11339175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).