methyl (3S)-5-[[3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-3-methoxy-5-oxopentanoate

C38H38N2O7 — CID 57074381

About methyl (3S)-5-[[3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-3-methoxy-5-oxopentanoate

methyl (3S)-5-[[3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-3-methoxy-5-oxopentanoate (PubChem CID 57074381) has the molecular formula C38H38N2O7 and a molecular weight of 634.73 g/mol. Its IUPAC name is methyl (3S)-5-[[3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-3-methoxy-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (3S)-5-[[3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-3-methoxy-5-oxopentanoate
• PubChem CID: 57074381
• Molecular Formula: C38H38N2O7
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.27
• IUPAC Name: methyl (3S)-5-[[3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-3-methoxy-5-oxopentanoate
• SMILES: COC(=O)C[C@H](CC(=O)N(Cc1ccc2ccccc2c1)C(C)C(CC=Cc1nc2ccccc2o1)c1ccc2c(c1)OCO2)OC
• InChI: InChI=1S/C38H38N2O7/c1-25(40(37(41)21-30(43-2)22-38(42)44-3)23-26-15-16-27-9-4-5-10-28(27)19-26)31(29-17-18-34-35(20-29)46-24-45-34)11-8-14-36-39-32-12-6-7-13-33(32)47-36/h4-10,12-20,25,30-31H,11,21-24H2,1-3H3/t25?,30-,31?/m0/s1
• InChIKey: JISREDSLGCIYPR-POUISYMWSA-N
• XLogP: 7.28
• TPSA: 100.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5-[[3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-3-methoxy-5-oxopentanoate?

The IUPAC name of methyl (3S)-5-[[3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-3-methoxy-5-oxopentanoate (CID 57074381) is methyl (3S)-5-[[3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-3-methoxy-5-oxopentanoate.

What is the SMILES notation for methyl (3S)-5-[[3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-3-methoxy-5-oxopentanoate?

The canonical SMILES for methyl (3S)-5-[[3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-3-methoxy-5-oxopentanoate is COC(=O)C[C@H](CC(=O)N(Cc1ccc2ccccc2c1)C(C)C(CC=Cc1nc2ccccc2o1)c1ccc2c(c1)OCO2)OC.

What is the InChIKey of methyl (3S)-5-[[3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-3-methoxy-5-oxopentanoate?

The InChIKey is JISREDSLGCIYPR-POUISYMWSA-N. The full InChI is InChI=1S/C38H38N2O7/c1-25(40(37(41)21-30(43-2)22-38(42)44-3)23-26-15-16-27-9-4-5-10-28(27)19-26)31(29-17-18-34-35(20-29)46-24-45-34)11-8-14-36-39-32-12-6-7-13-33(32)47-36/h4-10,12-20,25,30-31H,11,21-24H2,1-3H3/t25?,30-,31?/m0/s1.

What are the key properties of methyl (3S)-5-[[3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-3-methoxy-5-oxopentanoate?

methyl (3S)-5-[[3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-3-methoxy-5-oxopentanoate has a molecular weight of 634.73 g/mol, XLogP of 7.28, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-5-[[3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-3-methoxy-5-oxopentanoate is sourced from PubChem (CID 57074381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).