[(2S)-1-[(4R)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol

C28H40N2O5S — CID 53301586

IUPAC[(2S)-1-[(4R)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol
SMILESCCCCC[C@H](C)N1C[C@H](COCc2ccccc2)Oc2cc(N3CCC[C@H]3CO)ccc2S1(=O)=O
InChIInChI=1S/C28H40N2O5S/c1-3-4-6-10-22(2)30-18-26(21-34-20-23-11-7-5-8-12-23)35-27-17-24(14-15-28(27)36(30,32)33)29-16-9-13-25(29)19-31/h5,7-8,11-12,14-15,17,22,25-26,31H,3-4,6,9-10,13,16,18-21H2,1-2H3/t22-,25-,26+/m0/s1
InChIKeyRKYZJKLNTURKTQ-UCGXPXSYSA-N
MW516.70 g/mol
LogP4.59
Rot. Bonds11

About [(2S)-1-[(4R)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[(4R)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol (PubChem CID 53301586) has the molecular formula C28H40N2O5S and a molecular weight of 516.70 g/mol. Its IUPAC name is [(2S)-1-[(4R)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[(4R)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol
PubChem CID53301586
Molecular FormulaC28H40N2O5S
Molecular Weight516.70 g/mol
Exact Mass516.27
IUPAC Name[(2S)-1-[(4R)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol
SMILESCCCCC[C@H](C)N1C[C@H](COCc2ccccc2)Oc2cc(N3CCC[C@H]3CO)ccc2S1(=O)=O
InChIInChI=1S/C28H40N2O5S/c1-3-4-6-10-22(2)30-18-26(21-34-20-23-11-7-5-8-12-23)35-27-17-24(14-15-28(27)36(30,32)33)29-16-9-13-25(29)19-31/h5,7-8,11-12,14-15,17,22,25-26,31H,3-4,6,9-10,13,16,18-21H2,1-2H3/t22-,25-,26+/m0/s1
InChIKeyRKYZJKLNTURKTQ-UCGXPXSYSA-N
XLogP4.59
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.70
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[(4S)-1,1-dioxo-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]-N,N-dimethylpyrrolidin-3-amine
CID 53301573
(4S)-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 51359528
[(2R)-1-[(3R)-3-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol
CID 53301393
(4S)-9-fluoro-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 51359620
5-(phenylmethoxymethyl)-3-undecyl-1,3-oxazolidin-2-one
CID 2793780
(1R)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]undecan-1-ol
CID 11545059
[1-[3-methyl-4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 67085949
benzyl 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanoate
CID 106484533
(6S)-3-hydroxy-6-(phenylmethoxymethyl)oxan-2-one
CID 67831333
tert-butyl (2S)-2-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 172861521
(5S)-5-(phenylmethoxymethyl)-3-propan-2-yl-1,3-oxazolidin-2-one
CID 13339835
2-butyl-9-(4-methoxyphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 45479922

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4R)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[(4R)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol (CID 53301586) is [(2S)-1-[(4R)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[(4R)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[(4R)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol is CCCCC[C@H](C)N1C[C@H](COCc2ccccc2)Oc2cc(N3CCC[C@H]3CO)ccc2S1(=O)=O.
What is the InChIKey of [(2S)-1-[(4R)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol?
The InChIKey is RKYZJKLNTURKTQ-UCGXPXSYSA-N. The full InChI is InChI=1S/C28H40N2O5S/c1-3-4-6-10-22(2)30-18-26(21-34-20-23-11-7-5-8-12-23)35-27-17-24(14-15-28(27)36(30,32)33)29-16-9-13-25(29)19-31/h5,7-8,11-12,14-15,17,22,25-26,31H,3-4,6,9-10,13,16,18-21H2,1-2H3/t22-,25-,26+/m0/s1.
What are the key properties of [(2S)-1-[(4R)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[(4R)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol has a molecular weight of 516.70 g/mol, XLogP of 4.59, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4R)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 53301586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).