(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

C30H37N3O4S — CID 53301573

IUPAC(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
SMILESC[C@H](c1ccccc1)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CC[C@@H](N(C)C)C3)ccc2S1(=O)=O
InChIInChI=1S/C30H37N3O4S/c1-23(25-12-8-5-9-13-25)33-20-28(22-36-21-24-10-6-4-7-11-24)37-29-18-26(14-15-30(29)38(33,34)35)32-17-16-27(19-32)31(2)3/h4-15,18,23,27-28H,16-17,19-22H2,1-3H3/t23-,27-,28+/m1/s1
InChIKeyYTZINVIEDLWFGL-QPVYNBJUSA-N
MW535.71 g/mol
LogP4.56
Rot. Bonds8

About (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

(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 (PubChem CID 53301573) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53301573
Molecular FormulaC30H37N3O4S
Molecular Weight535.71 g/mol
Exact Mass535.25
IUPAC Name(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
SMILESC[C@H](c1ccccc1)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CC[C@@H](N(C)C)C3)ccc2S1(=O)=O
InChIInChI=1S/C30H37N3O4S/c1-23(25-12-8-5-9-13-25)33-20-28(22-36-21-24-10-6-4-7-11-24)37-29-18-26(14-15-30(29)38(33,34)35)32-17-16-27(19-32)31(2)3/h4-15,18,23,27-28H,16-17,19-22H2,1-3H3/t23-,27-,28+/m1/s1
InChIKeyYTZINVIEDLWFGL-QPVYNBJUSA-N
XLogP4.56
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](c1ccccc1)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CC[C@@H](N(C)C)C3)ccc2S1(=O)=O.
What is the InChIKey of (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?
The InChIKey is YTZINVIEDLWFGL-QPVYNBJUSA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-23(25-12-8-5-9-13-25)33-20-28(22-36-21-24-10-6-4-7-11-24)37-29-18-26(14-15-30(29)38(33,34)35)32-17-16-27(19-32)31(2)3/h4-15,18,23,27-28H,16-17,19-22H2,1-3H3/t23-,27-,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 535.71 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53301573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).