(3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid

C30H39ClN2O7 — CID 56658418

About (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid

(3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid (PubChem CID 56658418) has the molecular formula C30H39ClN2O7 and a molecular weight of 575.10 g/mol. Its IUPAC name is (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid
• PubChem CID: 56658418
• Molecular Formula: C30H39ClN2O7
• Molecular Weight: 575.10 g/mol
• Exact Mass: 574.24
• IUPAC Name: (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid
• SMILES: COc1ccccc1[C@H](O)c1cc(Cl)cc(OC)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC[C@H](C(=O)O)C1
• InChI: InChI=1S/C30H39ClN2O7/c1-30(2,3)18-33(26(35)13-12-25(34)32-14-8-9-19(17-32)29(37)38)27-22(15-20(31)16-24(27)40-5)28(36)21-10-6-7-11-23(21)39-4/h6-7,10-11,15-16,19,28,36H,8-9,12-14,17-18H2,1-5H3,(H,37,38)/t19-,28-/m0/s1
• InChIKey: XZJASQNBVQYQIC-VKGTZQKMSA-N
• XLogP: 4.92
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.10
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid (CID 56658418) is (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid is COc1ccccc1[C@H](O)c1cc(Cl)cc(OC)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC[C@H](C(=O)O)C1.

What is the InChIKey of (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid?

The InChIKey is XZJASQNBVQYQIC-VKGTZQKMSA-N. The full InChI is InChI=1S/C30H39ClN2O7/c1-30(2,3)18-33(26(35)13-12-25(34)32-14-8-9-19(17-32)29(37)38)27-22(15-20(31)16-24(27)40-5)28(36)21-10-6-7-11-23(21)39-4/h6-7,10-11,15-16,19,28,36H,8-9,12-14,17-18H2,1-5H3,(H,37,38)/t19-,28-/m0/s1.

What are the key properties of (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid?

(3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid has a molecular weight of 575.10 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 56658418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).