(2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoylamino]-3-naphthalen-2-ylpropanamide

C28H31FN4O4S — CID 20763101

About (2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoylamino]-3-naphthalen-2-ylpropanamide

(2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoylamino]-3-naphthalen-2-ylpropanamide (PubChem CID 20763101) has the molecular formula C28H31FN4O4S and a molecular weight of 538.65 g/mol. Its IUPAC name is (2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoylamino]-3-naphthalen-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoylamino]-3-naphthalen-2-ylpropanamide
• PubChem CID: 20763101
• Molecular Formula: C28H31FN4O4S
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.21
• IUPAC Name: (2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoylamino]-3-naphthalen-2-ylpropanamide
• SMILES: NCC(O)CNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)CCN1C(=O)CCSc2cc(F)ccc21
• InChI: InChI=1S/C28H31FN4O4S/c29-21-7-8-24-25(15-21)38-12-10-27(36)33(24)11-9-26(35)32-23(28(37)31-17-22(34)16-30)14-18-5-6-19-3-1-2-4-20(19)13-18/h1-8,13,15,22-23,34H,9-12,14,16-17,30H2,(H,31,37)(H,32,35)/t22?,23-/m1/s1
• InChIKey: KNNDUIXXPMAJOV-OZAIVSQSSA-N
• XLogP: 2.36
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoylamino]-3-naphthalen-2-ylpropanamide?

The IUPAC name of (2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoylamino]-3-naphthalen-2-ylpropanamide (CID 20763101) is (2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoylamino]-3-naphthalen-2-ylpropanamide.

What is the SMILES notation for (2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoylamino]-3-naphthalen-2-ylpropanamide?

The canonical SMILES for (2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoylamino]-3-naphthalen-2-ylpropanamide is NCC(O)CNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)CCN1C(=O)CCSc2cc(F)ccc21.

What is the InChIKey of (2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoylamino]-3-naphthalen-2-ylpropanamide?

The InChIKey is KNNDUIXXPMAJOV-OZAIVSQSSA-N. The full InChI is InChI=1S/C28H31FN4O4S/c29-21-7-8-24-25(15-21)38-12-10-27(36)33(24)11-9-26(35)32-23(28(37)31-17-22(34)16-30)14-18-5-6-19-3-1-2-4-20(19)13-18/h1-8,13,15,22-23,34H,9-12,14,16-17,30H2,(H,31,37)(H,32,35)/t22?,23-/m1/s1.

What are the key properties of (2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoylamino]-3-naphthalen-2-ylpropanamide?

(2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoylamino]-3-naphthalen-2-ylpropanamide has a molecular weight of 538.65 g/mol, XLogP of 2.36, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoylamino]-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 20763101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).