3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride

C31H46ClN3O4S — CID 44528556

About 3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride

3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride (PubChem CID 44528556) has the molecular formula C31H46ClN3O4S and a molecular weight of 592.25 g/mol. Its IUPAC name is 3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride
• PubChem CID: 44528556
• Molecular Formula: C31H46ClN3O4S
• Molecular Weight: 592.25 g/mol
• Exact Mass: 591.29
• IUPAC Name: 3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride
• SMILES: CCCC(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C2CCCC2)cc(N2CCCCS2(=O)=O)c1.Cl
• InChI: InChI=1S/C31H45N3O4S.ClH/c1-3-11-23(2)32-22-30(35)29(18-24-12-5-4-6-13-24)33-31(36)27-19-26(25-14-7-8-15-25)20-28(21-27)34-16-9-10-17-39(34,37)38;/h4-6,12-13,19-21,23,25,29-30,32,35H,3,7-11,14-18,22H2,1-2H3,(H,33,36);1H/t23?,29-,30+;/m0./s1
• InChIKey: NIYZKUWLIWFYIG-LRRBNYBDSA-N
• XLogP: 5.18
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.25
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride?

The IUPAC name of 3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride (CID 44528556) is 3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride.

What is the SMILES notation for 3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride?

The canonical SMILES for 3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride is CCCC(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C2CCCC2)cc(N2CCCCS2(=O)=O)c1.Cl.

What is the InChIKey of 3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride?

The InChIKey is NIYZKUWLIWFYIG-LRRBNYBDSA-N. The full InChI is InChI=1S/C31H45N3O4S.ClH/c1-3-11-23(2)32-22-30(35)29(18-24-12-5-4-6-13-24)33-31(36)27-19-26(25-14-7-8-15-25)20-28(21-27)34-16-9-10-17-39(34,37)38;/h4-6,12-13,19-21,23,25,29-30,32,35H,3,7-11,14-18,22H2,1-2H3,(H,33,36);1H/t23?,29-,30+;/m0./s1.

What are the key properties of 3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride?

3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride has a molecular weight of 592.25 g/mol, XLogP of 5.18, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-5-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-4-(pentan-2-ylamino)-1-phenylbutan-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 44528556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).