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

C27H38N2O5S — CID 53301546

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

(3S)-1-[(4S)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-3-ol (PubChem CID 53301546) has the molecular formula C27H38N2O5S and a molecular weight of 502.68 g/mol. Its IUPAC name is (3S)-1-[(4S)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3S)-1-[(4S)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-3-ol
• PubChem CID: 53301546
• Molecular Formula: C27H38N2O5S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.25
• IUPAC Name: (3S)-1-[(4S)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-3-ol
• SMILES: CCCCC[C@H](C)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CC[C@H](O)C3)ccc2S1(=O)=O
• InChI: InChI=1S/C27H38N2O5S/c1-3-4-6-9-21(2)29-18-25(20-33-19-22-10-7-5-8-11-22)34-26-16-23(28-15-14-24(30)17-28)12-13-27(26)35(29,31)32/h5,7-8,10-13,16,21,24-25,30H,3-4,6,9,14-15,17-20H2,1-2H3/t21-,24-,25-/m0/s1
• InChIKey: JWQCWWBNCKQWMW-TUSQITKMSA-N
• XLogP: 4.19
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4S)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-3-ol?

The IUPAC name of (3S)-1-[(4S)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-3-ol (CID 53301546) is (3S)-1-[(4S)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-3-ol.

What is the SMILES notation for (3S)-1-[(4S)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-3-ol?

The canonical SMILES for (3S)-1-[(4S)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-3-ol is CCCCC[C@H](C)N1C[C@@H](COCc2ccccc2)Oc2cc(N3CC[C@H](O)C3)ccc2S1(=O)=O.

What is the InChIKey of (3S)-1-[(4S)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-3-ol?

The InChIKey is JWQCWWBNCKQWMW-TUSQITKMSA-N. The full InChI is InChI=1S/C27H38N2O5S/c1-3-4-6-9-21(2)29-18-25(20-33-19-22-10-7-5-8-11-22)34-26-16-23(28-15-14-24(30)17-28)12-13-27(26)35(29,31)32/h5,7-8,10-13,16,21,24-25,30H,3-4,6,9,14-15,17-20H2,1-2H3/t21-,24-,25-/m0/s1.

What are the key properties of (3S)-1-[(4S)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-3-ol?

(3S)-1-[(4S)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-3-ol has a molecular weight of 502.68 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(4S)-2-[(2S)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]pyrrolidin-3-ol is sourced from PubChem (CID 53301546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).