benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-7-methoxy-4-methylbenzotriazol-5-yl)propanoate

C37H41N5O6S — CID 142376486

IUPACbenzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-7-methoxy-4-methylbenzotriazol-5-yl)propanoate
SMILESCC[C@@H]1CN(Cc2cc([C@H](CC(=O)OCc3ccccc3)c3cc(OC)c4c(nnn4CC)c3C)ccc2C)S(=O)(=O)c2cccnc2O1
InChIInChI=1S/C37H41N5O6S/c1-6-29-22-41(49(44,45)33-14-11-17-38-37(33)48-29)21-28-18-27(16-15-24(28)3)31(20-34(43)47-23-26-12-9-8-10-13-26)30-19-32(46-5)36-35(25(30)4)39-40-42(36)7-2/h8-19,29,31H,6-7,20-23H2,1-5H3/t29-,31+/m1/s1
InChIKeyDUFQYICHTYGYAE-VEEOACQBSA-N
MW683.83 g/mol
LogP6.10
Rot. Bonds11

About benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-7-methoxy-4-methylbenzotriazol-5-yl)propanoate

benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-7-methoxy-4-methylbenzotriazol-5-yl)propanoate (PubChem CID 142376486) has the molecular formula C37H41N5O6S and a molecular weight of 683.83 g/mol. Its IUPAC name is benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-7-methoxy-4-methylbenzotriazol-5-yl)propanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-7-methoxy-4-methylbenzotriazol-5-yl)propanoate
PubChem CID142376486
Molecular FormulaC37H41N5O6S
Molecular Weight683.83 g/mol
Exact Mass683.28
IUPAC Namebenzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-7-methoxy-4-methylbenzotriazol-5-yl)propanoate
SMILESCC[C@@H]1CN(Cc2cc([C@H](CC(=O)OCc3ccccc3)c3cc(OC)c4c(nnn4CC)c3C)ccc2C)S(=O)(=O)c2cccnc2O1
InChIInChI=1S/C37H41N5O6S/c1-6-29-22-41(49(44,45)33-14-11-17-38-37(33)48-29)21-28-18-27(16-15-24(28)3)31(20-34(43)47-23-26-12-9-8-10-13-26)30-19-32(46-5)36-35(25(30)4)39-40-42(36)7-2/h8-19,29,31H,6-7,20-23H2,1-5H3/t29-,31+/m1/s1
InChIKeyDUFQYICHTYGYAE-VEEOACQBSA-N
XLogP6.10
TPSA125.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.83
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-7-methoxy-4-methylbenzotriazol-5-yl)propanoate with MolForge

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Related Compounds

3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-N-(3-hydroxypropyl)propanamide
CID 135124877
(4S)-4-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-4-(1-ethyl-4-methylbenzotriazol-5-yl)-1-(2-methylsulfanylpyrimidin-5-yl)butan-2-one
CID 159565725
3-[4-chloro-3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 135123305
(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-N-pyridin-3-ylpropanamide
CID 135124302
(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-N-(2-methylpyrazol-3-yl)propanamide
CID 135123837
(3S)-N-(3-cyanopropyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanamide
CID 135123891
3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 118169799
3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-N-(oxan-3-yl)propanamide
CID 135124718
(4R)-4-benzyl-3-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 135123581
(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-N-(2-oxopiperidin-3-yl)propanamide
CID 135124019
(2R,3S)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoic acid
CID 146220361
ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate
CID 122653353

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-7-methoxy-4-methylbenzotriazol-5-yl)propanoate?
The IUPAC name of benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-7-methoxy-4-methylbenzotriazol-5-yl)propanoate (CID 142376486) is benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-7-methoxy-4-methylbenzotriazol-5-yl)propanoate.
What is the SMILES notation for benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-7-methoxy-4-methylbenzotriazol-5-yl)propanoate?
The canonical SMILES for benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-7-methoxy-4-methylbenzotriazol-5-yl)propanoate is CC[C@@H]1CN(Cc2cc([C@H](CC(=O)OCc3ccccc3)c3cc(OC)c4c(nnn4CC)c3C)ccc2C)S(=O)(=O)c2cccnc2O1.
What is the InChIKey of benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-7-methoxy-4-methylbenzotriazol-5-yl)propanoate?
The InChIKey is DUFQYICHTYGYAE-VEEOACQBSA-N. The full InChI is InChI=1S/C37H41N5O6S/c1-6-29-22-41(49(44,45)33-14-11-17-38-37(33)48-29)21-28-18-27(16-15-24(28)3)31(20-34(43)47-23-26-12-9-8-10-13-26)30-19-32(46-5)36-35(25(30)4)39-40-42(36)7-2/h8-19,29,31H,6-7,20-23H2,1-5H3/t29-,31+/m1/s1.
What are the key properties of benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-7-methoxy-4-methylbenzotriazol-5-yl)propanoate?
benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-7-methoxy-4-methylbenzotriazol-5-yl)propanoate has a molecular weight of 683.83 g/mol, XLogP of 6.10, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-7-methoxy-4-methylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 142376486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).