3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-(heptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide

C30H48N4O4S — CID 69357836

About 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-(heptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide

3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-(heptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide (PubChem CID 69357836) has the molecular formula C30H48N4O4S and a molecular weight of 560.81 g/mol. Its IUPAC name is 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-(heptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-(heptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide
• PubChem CID: 69357836
• Molecular Formula: C30H48N4O4S
• Molecular Weight: 560.81 g/mol
• Exact Mass: 560.34
• IUPAC Name: 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-(heptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide
• SMILES: CCCCCC(C)NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(NCC)cc(N2CCCCS2(O)O)c1
• InChI: InChI=1S/C30H48N4O4S/c1-4-6-8-13-23(3)32-22-29(35)28(18-24-14-9-7-10-15-24)33-30(36)25-19-26(31-5-2)21-27(20-25)34-16-11-12-17-39(34,37)38/h7,9-10,14-15,19-21,23,28-29,31-32,35,37-38H,4-6,8,11-13,16-18,22H2,1-3H3,(H,33,36)/t23?,28-,29-/m0/s1
• InChIKey: NTTDGPXOGPLUPR-MCFYZFDISA-N
• XLogP: 5.64
• TPSA: 117.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	560.81
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-(heptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide?

The IUPAC name of 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-(heptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide (CID 69357836) is 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-(heptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide.

What is the SMILES notation for 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-(heptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide?

The canonical SMILES for 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-(heptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide is CCCCCC(C)NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(NCC)cc(N2CCCCS2(O)O)c1.

What is the InChIKey of 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-(heptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide?

The InChIKey is NTTDGPXOGPLUPR-MCFYZFDISA-N. The full InChI is InChI=1S/C30H48N4O4S/c1-4-6-8-13-23(3)32-22-29(35)28(18-24-14-9-7-10-15-24)33-30(36)25-19-26(31-5-2)21-27(20-25)34-16-11-12-17-39(34,37)38/h7,9-10,14-15,19-21,23,28-29,31-32,35,37-38H,4-6,8,11-13,16-18,22H2,1-3H3,(H,33,36)/t23?,28-,29-/m0/s1.

What are the key properties of 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-(heptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide?

3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-(heptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide has a molecular weight of 560.81 g/mol, XLogP of 5.64, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-(heptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 69357836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).