methyl (3S)-3-[[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]sulfonyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate

C30H33ClN2O8S — CID 170241949

About methyl (3S)-3-[[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]sulfonyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate

methyl (3S)-3-[[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]sulfonyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate (PubChem CID 170241949) has the molecular formula C30H33ClN2O8S and a molecular weight of 617.12 g/mol. Its IUPAC name is methyl (3S)-3-[[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]sulfonyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]sulfonyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
• PubChem CID: 170241949
• Molecular Formula: C30H33ClN2O8S
• Molecular Weight: 617.12 g/mol
• Exact Mass: 616.16
• IUPAC Name: methyl (3S)-3-[[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]sulfonyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
• SMILES: C#CCN(c1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(OCCOC)c(Cl)c2)c2ccccc12)[C@@H](C)CC(=O)OC
• InChI: InChI=1S/C30H33ClN2O8S/c1-6-15-32(21(2)18-29(34)39-4)26-12-13-27(24-10-8-7-9-23(24)26)33(20-30(35)40-5)42(36,37)22-11-14-28(25(31)19-22)41-17-16-38-3/h1,7-14,19,21H,15-18,20H2,2-5H3/t21-/m0/s1
• InChIKey: BTLHMWAOGZWFHR-NRFANRHFSA-N
• XLogP: 4.28
• TPSA: 111.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.12
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]sulfonyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate?

The IUPAC name of methyl (3S)-3-[[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]sulfonyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate (CID 170241949) is methyl (3S)-3-[[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]sulfonyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate.

What is the SMILES notation for methyl (3S)-3-[[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]sulfonyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate?

The canonical SMILES for methyl (3S)-3-[[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]sulfonyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate is C#CCN(c1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(OCCOC)c(Cl)c2)c2ccccc12)[C@@H](C)CC(=O)OC.

What is the InChIKey of methyl (3S)-3-[[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]sulfonyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate?

The InChIKey is BTLHMWAOGZWFHR-NRFANRHFSA-N. The full InChI is InChI=1S/C30H33ClN2O8S/c1-6-15-32(21(2)18-29(34)39-4)26-12-13-27(24-10-8-7-9-23(24)26)33(20-30(35)40-5)42(36,37)22-11-14-28(25(31)19-22)41-17-16-38-3/h1,7-14,19,21H,15-18,20H2,2-5H3/t21-/m0/s1.

What are the key properties of methyl (3S)-3-[[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]sulfonyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate?

methyl (3S)-3-[[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]sulfonyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate has a molecular weight of 617.12 g/mol, XLogP of 4.28, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]sulfonyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate is sourced from PubChem (CID 170241949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).