tert-butyl N-[(3R)-7-[[[2-(hydroxymethyl)oxolane-2-carbonyl]amino]carbamoyl]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate

C21H28N4O9S — CID 176890691

About tert-butyl N-[(3R)-7-[[[2-(hydroxymethyl)oxolane-2-carbonyl]amino]carbamoyl]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-7-[[[2-(hydroxymethyl)oxolane-2-carbonyl]amino]carbamoyl]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate (PubChem CID 176890691) has the molecular formula C21H28N4O9S and a molecular weight of 512.54 g/mol. Its IUPAC name is tert-butyl N-[(3R)-7-[[[2-(hydroxymethyl)oxolane-2-carbonyl]amino]carbamoyl]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-7-[[[2-(hydroxymethyl)oxolane-2-carbonyl]amino]carbamoyl]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 176890691
• Molecular Formula: C21H28N4O9S
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.16
• IUPAC Name: tert-butyl N-[(3R)-7-[[[2-(hydroxymethyl)oxolane-2-carbonyl]amino]carbamoyl]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2ccc(C(=O)NNC(=O)C3(CO)CCCO3)cc2NC1=O
• InChI: InChI=1S/C21H28N4O9S/c1-20(2,3)34-19(30)23-14-10-35(31,32)15-6-5-12(9-13(15)22-17(14)28)16(27)24-25-18(29)21(11-26)7-4-8-33-21/h5-6,9,14,26H,4,7-8,10-11H2,1-3H3,(H,22,28)(H,23,30)(H,24,27)(H,25,29)/t14-,21?/m0/s1
• InChIKey: BLGADWWRPFXLPG-YXWRBFHGSA-N
• XLogP: -0.39
• TPSA: 189.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-7-[[[2-(hydroxymethyl)oxolane-2-carbonyl]amino]carbamoyl]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-7-[[[2-(hydroxymethyl)oxolane-2-carbonyl]amino]carbamoyl]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate (CID 176890691) is tert-butyl N-[(3R)-7-[[[2-(hydroxymethyl)oxolane-2-carbonyl]amino]carbamoyl]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-7-[[[2-(hydroxymethyl)oxolane-2-carbonyl]amino]carbamoyl]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-7-[[[2-(hydroxymethyl)oxolane-2-carbonyl]amino]carbamoyl]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2ccc(C(=O)NNC(=O)C3(CO)CCCO3)cc2NC1=O.

What is the InChIKey of tert-butyl N-[(3R)-7-[[[2-(hydroxymethyl)oxolane-2-carbonyl]amino]carbamoyl]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate?

The InChIKey is BLGADWWRPFXLPG-YXWRBFHGSA-N. The full InChI is InChI=1S/C21H28N4O9S/c1-20(2,3)34-19(30)23-14-10-35(31,32)15-6-5-12(9-13(15)22-17(14)28)16(27)24-25-18(29)21(11-26)7-4-8-33-21/h5-6,9,14,26H,4,7-8,10-11H2,1-3H3,(H,22,28)(H,23,30)(H,24,27)(H,25,29)/t14-,21?/m0/s1.

What are the key properties of tert-butyl N-[(3R)-7-[[[2-(hydroxymethyl)oxolane-2-carbonyl]amino]carbamoyl]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate?

tert-butyl N-[(3R)-7-[[[2-(hydroxymethyl)oxolane-2-carbonyl]amino]carbamoyl]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate has a molecular weight of 512.54 g/mol, XLogP of -0.39, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-7-[[[2-(hydroxymethyl)oxolane-2-carbonyl]amino]carbamoyl]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 176890691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).