N-[(2S,3S)-1-(3-chlorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide

C31H49ClN4O4S — CID 69357667

About N-[(2S,3S)-1-(3-chlorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide

N-[(2S,3S)-1-(3-chlorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide (PubChem CID 69357667) has the molecular formula C31H49ClN4O4S and a molecular weight of 609.28 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3-chlorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3-chlorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide
• PubChem CID: 69357667
• Molecular Formula: C31H49ClN4O4S
• Molecular Weight: 609.28 g/mol
• Exact Mass: 608.32
• IUPAC Name: N-[(2S,3S)-1-(3-chlorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)[C@@H](O)CNC(C)CCCC(C)C)cc(N2CCCCS2(O)O)c1
• InChI: InChI=1S/C31H49ClN4O4S/c1-5-33-27-18-25(19-28(20-27)36-14-6-7-15-41(36,39)40)31(38)35-29(17-24-12-9-13-26(32)16-24)30(37)21-34-23(4)11-8-10-22(2)3/h9,12-13,16,18-20,22-23,29-30,33-34,37,39-40H,5-8,10-11,14-15,17,21H2,1-4H3,(H,35,38)/t23?,29-,30-/m0/s1
• InChIKey: UYGGWRGTNHQTGG-NLGZBZJOSA-N
• XLogP: 6.54
• TPSA: 117.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.28
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3-chlorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide?

The IUPAC name of N-[(2S,3S)-1-(3-chlorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide (CID 69357667) is N-[(2S,3S)-1-(3-chlorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide.

What is the SMILES notation for N-[(2S,3S)-1-(3-chlorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide?

The canonical SMILES for N-[(2S,3S)-1-(3-chlorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide is CCNc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)[C@@H](O)CNC(C)CCCC(C)C)cc(N2CCCCS2(O)O)c1.

What is the InChIKey of N-[(2S,3S)-1-(3-chlorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide?

The InChIKey is UYGGWRGTNHQTGG-NLGZBZJOSA-N. The full InChI is InChI=1S/C31H49ClN4O4S/c1-5-33-27-18-25(19-28(20-27)36-14-6-7-15-41(36,39)40)31(38)35-29(17-24-12-9-13-26(32)16-24)30(37)21-34-23(4)11-8-10-22(2)3/h9,12-13,16,18-20,22-23,29-30,33-34,37,39-40H,5-8,10-11,14-15,17,21H2,1-4H3,(H,35,38)/t23?,29-,30-/m0/s1.

What are the key properties of N-[(2S,3S)-1-(3-chlorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide?

N-[(2S,3S)-1-(3-chlorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide has a molecular weight of 609.28 g/mol, XLogP of 6.54, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3-chlorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide is sourced from PubChem (CID 69357667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).