(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

C35H46N6O4S — CID 135123820

IUPAC(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
SMILESCCCn1cc(CC[C@H](c2ccc(C)c(CN3C[C@@H](CC)Oc4ccccc4S3(O)O)c2)C(C)(C)C(=O)Nc2cccnc2)nn1
InChIInChI=1S/C35H46N6O4S/c1-6-19-40-23-29(38-39-40)16-17-31(35(4,5)34(42)37-28-11-10-18-36-21-28)26-15-14-25(3)27(20-26)22-41-24-30(7-2)45-32-12-8-9-13-33(32)46(41,43)44/h8-15,18,20-21,23,30-31,43-44H,6-7,16-17,19,22,24H2,1-5H3,(H,37,42)/t30-,31-/m1/s1
InChIKeyVUJMZDFIPSTNNY-FIRIVFDPSA-N
MW646.86 g/mol
LogP7.47
Rot. Bonds12

About (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

(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 (PubChem CID 135123820) has the molecular formula C35H46N6O4S and a molecular weight of 646.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135123820
Molecular FormulaC35H46N6O4S
Molecular Weight646.86 g/mol
Exact Mass646.33
IUPAC Name(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
SMILESCCCn1cc(CC[C@H](c2ccc(C)c(CN3C[C@@H](CC)Oc4ccccc4S3(O)O)c2)C(C)(C)C(=O)Nc2cccnc2)nn1
InChIInChI=1S/C35H46N6O4S/c1-6-19-40-23-29(38-39-40)16-17-31(35(4,5)34(42)37-28-11-10-18-36-21-28)26-15-14-25(3)27(20-26)22-41-24-30(7-2)45-32-12-8-9-13-33(32)46(41,43)44/h8-15,18,20-21,23,30-31,43-44H,6-7,16-17,19,22,24H2,1-5H3,(H,37,42)/t30-,31-/m1/s1
InChIKeyVUJMZDFIPSTNNY-FIRIVFDPSA-N
XLogP7.47
TPSA125.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.86
LogP ≤ 57.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCn1cc(CC[C@H](c2ccc(C)c(CN3C[C@@H](CC)Oc4ccccc4S3(O)O)c2)C(C)(C)C(=O)Nc2cccnc2)nn1.
What is the InChIKey of (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?
The InChIKey is VUJMZDFIPSTNNY-FIRIVFDPSA-N. The full InChI is InChI=1S/C35H46N6O4S/c1-6-19-40-23-29(38-39-40)16-17-31(35(4,5)34(42)37-28-11-10-18-36-21-28)26-15-14-25(3)27(20-26)22-41-24-30(7-2)45-32-12-8-9-13-33(32)46(41,43)44/h8-15,18,20-21,23,30-31,43-44H,6-7,16-17,19,22,24H2,1-5H3,(H,37,42)/t30-,31-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 646.86 g/mol, XLogP of 7.47, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135123820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).