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

C27H42N4O4S — CID 69359557

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

N-[(2S,3R)-4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide (PubChem CID 69359557) has the molecular formula C27H42N4O4S and a molecular weight of 518.72 g/mol. Its IUPAC name is N-[(2S,3R)-4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide
• PubChem CID: 69359557
• Molecular Formula: C27H42N4O4S
• Molecular Weight: 518.72 g/mol
• Exact Mass: 518.29
• IUPAC Name: N-[(2S,3R)-4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide
• SMILES: CCCCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(NCC)cc(N2CCCCS2(O)O)c1
• InChI: InChI=1S/C27H42N4O4S/c1-3-5-13-28-20-26(32)25(16-21-11-7-6-8-12-21)30-27(33)22-17-23(29-4-2)19-24(18-22)31-14-9-10-15-36(31,34)35/h6-8,11-12,17-19,25-26,28-29,32,34-35H,3-5,9-10,13-16,20H2,1-2H3,(H,30,33)/t25-,26+/m0/s1
• InChIKey: WRWQXVKMBBSEDJ-IZZNHLLZSA-N
• XLogP: 4.48
• TPSA: 117.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.72
LogP ≤ 5	4.48
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 N-[(2S,3R)-4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide?

The IUPAC name of N-[(2S,3R)-4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide (CID 69359557) is N-[(2S,3R)-4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide.

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

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

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

The InChIKey is WRWQXVKMBBSEDJ-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H42N4O4S/c1-3-5-13-28-20-26(32)25(16-21-11-7-6-8-12-21)30-27(33)22-17-23(29-4-2)19-24(18-22)31-14-9-10-15-36(31,34)35/h6-8,11-12,17-19,25-26,28-29,32,34-35H,3-5,9-10,13-16,20H2,1-2H3,(H,30,33)/t25-,26+/m0/s1.

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

N-[(2S,3R)-4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide has a molecular weight of 518.72 g/mol, XLogP of 4.48, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide is sourced from PubChem (CID 69359557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).