4-[2-[(6S)-3-(cyclopropylmethyl)-8-methoxy-2-methyl-6-propan-2-yl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethylcarbamoyl]benzoic acid

C30H40N2O4 — CID 134333209

IUPAC4-[2-[(6S)-3-(cyclopropylmethyl)-8-methoxy-2-methyl-6-propan-2-yl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethylcarbamoyl]benzoic acid
SMILESCOc1ccc2c(c1)[C@](CCNC(=O)c1ccc(C(=O)O)cc1)(C(C)C)CCN(CC1CC1)C(C)C2
InChIInChI=1S/C30H40N2O4/c1-20(2)30(13-15-31-28(33)23-7-9-24(10-8-23)29(34)35)14-16-32(19-22-5-6-22)21(3)17-25-11-12-26(36-4)18-27(25)30/h7-12,18,20-22H,5-6,13-17,19H2,1-4H3,(H,31,33)(H,34,35)/t21?,30-/m0/s1
InChIKeyZKZBGXYFHRUZOK-LOGQOBJBSA-N
MW492.66 g/mol
LogP5.15
Rot. Bonds9

About 4-[2-[(6S)-3-(cyclopropylmethyl)-8-methoxy-2-methyl-6-propan-2-yl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethylcarbamoyl]benzoic acid

4-[2-[(6S)-3-(cyclopropylmethyl)-8-methoxy-2-methyl-6-propan-2-yl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethylcarbamoyl]benzoic acid (PubChem CID 134333209) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is 4-[2-[(6S)-3-(cyclopropylmethyl)-8-methoxy-2-methyl-6-propan-2-yl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(6S)-3-(cyclopropylmethyl)-8-methoxy-2-methyl-6-propan-2-yl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethylcarbamoyl]benzoic acid
PubChem CID134333209
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Name4-[2-[(6S)-3-(cyclopropylmethyl)-8-methoxy-2-methyl-6-propan-2-yl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethylcarbamoyl]benzoic acid
SMILESCOc1ccc2c(c1)[C@](CCNC(=O)c1ccc(C(=O)O)cc1)(C(C)C)CCN(CC1CC1)C(C)C2
InChIInChI=1S/C30H40N2O4/c1-20(2)30(13-15-31-28(33)23-7-9-24(10-8-23)29(34)35)14-16-32(19-22-5-6-22)21(3)17-25-11-12-26(36-4)18-27(25)30/h7-12,18,20-22H,5-6,13-17,19H2,1-4H3,(H,31,33)(H,34,35)/t21?,30-/m0/s1
InChIKeyZKZBGXYFHRUZOK-LOGQOBJBSA-N
XLogP5.15
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(6S)-3-(cyclopropylmethyl)-8-methoxy-2-methyl-6-propan-2-yl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethylcarbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6S)-3-(cyclopropylmethyl)-8-methoxy-2-methyl-6-propan-2-yl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethylcarbamoyl]benzoic acid?
The IUPAC name of 4-[2-[(6S)-3-(cyclopropylmethyl)-8-methoxy-2-methyl-6-propan-2-yl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethylcarbamoyl]benzoic acid (CID 134333209) is 4-[2-[(6S)-3-(cyclopropylmethyl)-8-methoxy-2-methyl-6-propan-2-yl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 4-[2-[(6S)-3-(cyclopropylmethyl)-8-methoxy-2-methyl-6-propan-2-yl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethylcarbamoyl]benzoic acid?
The canonical SMILES for 4-[2-[(6S)-3-(cyclopropylmethyl)-8-methoxy-2-methyl-6-propan-2-yl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethylcarbamoyl]benzoic acid is COc1ccc2c(c1)[C@](CCNC(=O)c1ccc(C(=O)O)cc1)(C(C)C)CCN(CC1CC1)C(C)C2.
What is the InChIKey of 4-[2-[(6S)-3-(cyclopropylmethyl)-8-methoxy-2-methyl-6-propan-2-yl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethylcarbamoyl]benzoic acid?
The InChIKey is ZKZBGXYFHRUZOK-LOGQOBJBSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-20(2)30(13-15-31-28(33)23-7-9-24(10-8-23)29(34)35)14-16-32(19-22-5-6-22)21(3)17-25-11-12-26(36-4)18-27(25)30/h7-12,18,20-22H,5-6,13-17,19H2,1-4H3,(H,31,33)(H,34,35)/t21?,30-/m0/s1.
What are the key properties of 4-[2-[(6S)-3-(cyclopropylmethyl)-8-methoxy-2-methyl-6-propan-2-yl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethylcarbamoyl]benzoic acid?
4-[2-[(6S)-3-(cyclopropylmethyl)-8-methoxy-2-methyl-6-propan-2-yl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethylcarbamoyl]benzoic acid has a molecular weight of 492.66 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6S)-3-(cyclopropylmethyl)-8-methoxy-2-methyl-6-propan-2-yl-1,2,4,5-tetrahydro-3-benzazocin-6-yl]ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 134333209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).