benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoate

C37H46N4O5S — CID 142376452

IUPACbenzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoate
SMILESCCCn1cc(CC[C@@H](c2ccc(C)c(CN3C[C@@H](CC)Oc4ccccc4S3(=O)=O)c2)C(C)(C)C(=O)OCc2ccccc2)nn1
InChIInChI=1S/C37H46N4O5S/c1-6-21-40-24-31(38-39-40)19-20-33(37(4,5)36(42)45-26-28-13-9-8-10-14-28)29-18-17-27(3)30(22-29)23-41-25-32(7-2)46-34-15-11-12-16-35(34)47(41,43)44/h8-18,22,24,32-33H,6-7,19-21,23,25-26H2,1-5H3/t32-,33+/m1/s1
InChIKeyOKKHZQFGUOULEO-SAIUNTKASA-N
MW658.87 g/mol
LogP6.84
Rot. Bonds13

About benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoate

benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoate (PubChem CID 142376452) has the molecular formula C37H46N4O5S and a molecular weight of 658.87 g/mol. Its IUPAC name is benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoate
PubChem CID142376452
Molecular FormulaC37H46N4O5S
Molecular Weight658.87 g/mol
Exact Mass658.32
IUPAC Namebenzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoate
SMILESCCCn1cc(CC[C@@H](c2ccc(C)c(CN3C[C@@H](CC)Oc4ccccc4S3(=O)=O)c2)C(C)(C)C(=O)OCc2ccccc2)nn1
InChIInChI=1S/C37H46N4O5S/c1-6-21-40-24-31(38-39-40)19-20-33(37(4,5)36(42)45-26-28-13-9-8-10-14-28)29-18-17-27(3)30(22-29)23-41-25-32(7-2)46-34-15-11-12-16-35(34)47(41,43)44/h8-18,22,24,32-33H,6-7,19-21,23,25-26H2,1-5H3/t32-,33+/m1/s1
InChIKeyOKKHZQFGUOULEO-SAIUNTKASA-N
XLogP6.84
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.87
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoate with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoic acid
CID 135124372
3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
CID 146437772
(3R)-5-(1-cyclobutyltriazol-4-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpentanoic acid
CID 146233344
3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
CID 159185911
(3R)-3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)-N-pyridin-3-ylpentanamide
CID 135123820
3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoic acid
CID 122653226
(3R)-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
CID 146233255
benzyl (3S)-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoate
CID 135143066
4-[3-[[4-[[2-carboxy-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]benzoic acid
CID 135123374
(3R)-5-(1-ethyltriazol-4-yl)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pentanoic acid
CID 166958807
benzyl (Z)-6-amino-7-[amino(propyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoate
CID 135142034
ethyl 5-(1-ethyltriazol-4-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]pentanoate
CID 118188866

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoate?
The IUPAC name of benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoate (CID 142376452) is benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoate.
What is the SMILES notation for benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoate?
The canonical SMILES for benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoate is CCCn1cc(CC[C@@H](c2ccc(C)c(CN3C[C@@H](CC)Oc4ccccc4S3(=O)=O)c2)C(C)(C)C(=O)OCc2ccccc2)nn1.
What is the InChIKey of benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoate?
The InChIKey is OKKHZQFGUOULEO-SAIUNTKASA-N. The full InChI is InChI=1S/C37H46N4O5S/c1-6-21-40-24-31(38-39-40)19-20-33(37(4,5)36(42)45-26-28-13-9-8-10-14-28)29-18-17-27(3)30(22-29)23-41-25-32(7-2)46-34-15-11-12-16-35(34)47(41,43)44/h8-18,22,24,32-33H,6-7,19-21,23,25-26H2,1-5H3/t32-,33+/m1/s1.
What are the key properties of benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoate?
benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoate has a molecular weight of 658.87 g/mol, XLogP of 6.84, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoate is sourced from PubChem (CID 142376452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).