N-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]acetamide

C33H41N5O4S — CID 135123826

IUPACN-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]acetamide
SMILESCC[C@@H]1CN(Cc2cc(C(c3ccc4c(nnn4CC)c3C)C(C)(C)NC(C)=O)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C33H41N5O4S/c1-8-26-20-37(43(40,41)30-13-11-10-12-29(30)42-26)19-25-18-24(15-14-21(25)3)31(33(6,7)34-23(5)39)27-16-17-28-32(22(27)4)35-36-38(28)9-2/h10-18,26,31H,8-9,19-20H2,1-7H3,(H,34,39)/t26-,31?/m1/s1
InChIKeyIDSRKIPIOATRKR-SYQKMTEESA-N
MW603.79 g/mol
LogP5.48
Rot. Bonds8

About N-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]acetamide

N-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]acetamide (PubChem CID 135123826) has the molecular formula C33H41N5O4S and a molecular weight of 603.79 g/mol. Its IUPAC name is N-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]acetamide
PubChem CID135123826
Molecular FormulaC33H41N5O4S
Molecular Weight603.79 g/mol
Exact Mass603.29
IUPAC NameN-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]acetamide
SMILESCC[C@@H]1CN(Cc2cc(C(c3ccc4c(nnn4CC)c3C)C(C)(C)NC(C)=O)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C33H41N5O4S/c1-8-26-20-37(43(40,41)30-13-11-10-12-29(30)42-26)19-25-18-24(15-14-21(25)3)31(33(6,7)34-23(5)39)27-16-17-28-32(22(27)4)35-36-38(28)9-2/h10-18,26,31H,8-9,19-20H2,1-7H3,(H,34,39)/t26-,31?/m1/s1
InChIKeyIDSRKIPIOATRKR-SYQKMTEESA-N
XLogP5.48
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.79
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-methylsulfonylpyrimidine-5-carboxamide
CID 135123787
methyl (6S)-6-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-6-(1-ethyl-4-methylbenzotriazol-5-yl)-5,5-dimethyl-4-oxohexanoate
CID 149498163
2-[[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]propanoic acid
CID 135123800
[5-[[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]carbamoyl]pyrimidin-2-yl]methanesulfinate
CID 146220325
N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 135124361
3-[carboxymethyl-[(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]propanoic acid
CID 135124193
N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]pyrimidine-5-carboxamide
CID 135123544
(3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 118170079
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 123466868
(3S)-N-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanamide
CID 142376457
N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-methylsulfanylpyrimidine-5-carboxamide
CID 135124068
2-(azetidin-1-yl)-N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]pyrimidine-5-carboxamide
CID 135123860

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]acetamide?
The IUPAC name of N-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]acetamide (CID 135123826) is N-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]acetamide.
What is the SMILES notation for N-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]acetamide?
The canonical SMILES for N-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]acetamide is CC[C@@H]1CN(Cc2cc(C(c3ccc4c(nnn4CC)c3C)C(C)(C)NC(C)=O)ccc2C)S(=O)(=O)c2ccccc2O1.
What is the InChIKey of N-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]acetamide?
The InChIKey is IDSRKIPIOATRKR-SYQKMTEESA-N. The full InChI is InChI=1S/C33H41N5O4S/c1-8-26-20-37(43(40,41)30-13-11-10-12-29(30)42-26)19-25-18-24(15-14-21(25)3)31(33(6,7)34-23(5)39)27-16-17-28-32(22(27)4)35-36-38(28)9-2/h10-18,26,31H,8-9,19-20H2,1-7H3,(H,34,39)/t26-,31?/m1/s1.
What are the key properties of N-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]acetamide?
N-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]acetamide has a molecular weight of 603.79 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]acetamide is sourced from PubChem (CID 135123826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).