ethyl 6-[benzyl(methyl)amino]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-6-oxohexanoate

C33H40N2O6S — CID 118169980

IUPACethyl 6-[benzyl(methyl)amino]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-6-oxohexanoate
SMILESCCOC(=O)CC(CCC(=O)N(C)Cc1ccccc1)c1ccc(C)c(CN2C[C@H](C)Oc3ccccc3S2(=O)=O)c1
InChIInChI=1S/C33H40N2O6S/c1-5-40-33(37)20-28(17-18-32(36)34(4)22-26-11-7-6-8-12-26)27-16-15-24(2)29(19-27)23-35-21-25(3)41-30-13-9-10-14-31(30)42(35,38)39/h6-16,19,25,28H,5,17-18,20-23H2,1-4H3/t25-,28?/m0/s1
InChIKeyCWZSCBWTHHNEFT-ALLRNTDFSA-N
MW592.76 g/mol
LogP5.44
Rot. Bonds11

About ethyl 6-[benzyl(methyl)amino]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-6-oxohexanoate

ethyl 6-[benzyl(methyl)amino]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-6-oxohexanoate (PubChem CID 118169980) has the molecular formula C33H40N2O6S and a molecular weight of 592.76 g/mol. Its IUPAC name is ethyl 6-[benzyl(methyl)amino]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-6-oxohexanoate.

Molecular Properties

Compound Nameethyl 6-[benzyl(methyl)amino]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-6-oxohexanoate
PubChem CID118169980
Molecular FormulaC33H40N2O6S
Molecular Weight592.76 g/mol
Exact Mass592.26
IUPAC Nameethyl 6-[benzyl(methyl)amino]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-6-oxohexanoate
SMILESCCOC(=O)CC(CCC(=O)N(C)Cc1ccccc1)c1ccc(C)c(CN2C[C@H](C)Oc3ccccc3S2(=O)=O)c1
InChIInChI=1S/C33H40N2O6S/c1-5-40-33(37)20-28(17-18-32(36)34(4)22-26-11-7-6-8-12-26)27-16-15-24(2)29(19-27)23-35-21-25(3)41-30-13-9-10-14-31(30)42(35,38)39/h6-16,19,25,28H,5,17-18,20-23H2,1-4H3/t25-,28?/m0/s1
InChIKeyCWZSCBWTHHNEFT-ALLRNTDFSA-N
XLogP5.44
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.76
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[benzyl(methyl)amino]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-6-oxohexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[benzyl(methyl)amino]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-6-oxohexanoate?
The IUPAC name of ethyl 6-[benzyl(methyl)amino]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-6-oxohexanoate (CID 118169980) is ethyl 6-[benzyl(methyl)amino]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-6-oxohexanoate.
What is the SMILES notation for ethyl 6-[benzyl(methyl)amino]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-6-oxohexanoate?
The canonical SMILES for ethyl 6-[benzyl(methyl)amino]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-6-oxohexanoate is CCOC(=O)CC(CCC(=O)N(C)Cc1ccccc1)c1ccc(C)c(CN2C[C@H](C)Oc3ccccc3S2(=O)=O)c1.
What is the InChIKey of ethyl 6-[benzyl(methyl)amino]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-6-oxohexanoate?
The InChIKey is CWZSCBWTHHNEFT-ALLRNTDFSA-N. The full InChI is InChI=1S/C33H40N2O6S/c1-5-40-33(37)20-28(17-18-32(36)34(4)22-26-11-7-6-8-12-26)27-16-15-24(2)29(19-27)23-35-21-25(3)41-30-13-9-10-14-31(30)42(35,38)39/h6-16,19,25,28H,5,17-18,20-23H2,1-4H3/t25-,28?/m0/s1.
What are the key properties of ethyl 6-[benzyl(methyl)amino]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-6-oxohexanoate?
ethyl 6-[benzyl(methyl)amino]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-6-oxohexanoate has a molecular weight of 592.76 g/mol, XLogP of 5.44, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[benzyl(methyl)amino]-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-6-oxohexanoate is sourced from PubChem (CID 118169980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).