N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]acetamide

C33H46N4O6S — CID 513421

IUPACN-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]acetamide
SMILESCOc1cccc(CN(CC(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)c2ccccc2)c1OC
InChIInChI=1S/C33H46N4O6S/c1-25(2)21-37(44(40,41)30-18-16-27(34)17-19-30)29(24-38)14-8-9-20-35-32(39)23-36(28-12-6-5-7-13-28)22-26-11-10-15-31(42-3)33(26)43-4/h5-7,10-13,15-19,25,29,38H,8-9,14,20-24,34H2,1-4H3,(H,35,39)/t29-/m0/s1
InChIKeyBTVVAWAWQSVPJK-LJAQVGFWSA-N
MW626.82 g/mol
LogP4.29
Rot. Bonds18

About N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]acetamide

N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]acetamide (PubChem CID 513421) has the molecular formula C33H46N4O6S and a molecular weight of 626.82 g/mol. Its IUPAC name is N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]acetamide.

Molecular Properties

Compound NameN-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]acetamide
PubChem CID513421
Molecular FormulaC33H46N4O6S
Molecular Weight626.82 g/mol
Exact Mass626.31
IUPAC NameN-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]acetamide
SMILESCOc1cccc(CN(CC(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)c2ccccc2)c1OC
InChIInChI=1S/C33H46N4O6S/c1-25(2)21-37(44(40,41)30-18-16-27(34)17-19-30)29(24-38)14-8-9-20-35-32(39)23-36(28-12-6-5-7-13-28)22-26-11-10-15-31(42-3)33(26)43-4/h5-7,10-13,15-19,25,29,38H,8-9,14,20-24,34H2,1-4H3,(H,35,39)/t29-/m0/s1
InChIKeyBTVVAWAWQSVPJK-LJAQVGFWSA-N
XLogP4.29
TPSA134.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.82
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]acetamide?
The IUPAC name of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]acetamide (CID 513421) is N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]acetamide.
What is the SMILES notation for N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]acetamide?
The canonical SMILES for N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]acetamide is COc1cccc(CN(CC(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)c2ccccc2)c1OC.
What is the InChIKey of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]acetamide?
The InChIKey is BTVVAWAWQSVPJK-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H46N4O6S/c1-25(2)21-37(44(40,41)30-18-16-27(34)17-19-30)29(24-38)14-8-9-20-35-32(39)23-36(28-12-6-5-7-13-28)22-26-11-10-15-31(42-3)33(26)43-4/h5-7,10-13,15-19,25,29,38H,8-9,14,20-24,34H2,1-4H3,(H,35,39)/t29-/m0/s1.
What are the key properties of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]acetamide?
N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]acetamide has a molecular weight of 626.82 g/mol, XLogP of 4.29, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]acetamide is sourced from PubChem (CID 513421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).