N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(ethylamino)benzamide

C31H48N4O4S — CID 69357208

About N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(ethylamino)benzamide

N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(ethylamino)benzamide (PubChem CID 69357208) has the molecular formula C31H48N4O4S and a molecular weight of 572.82 g/mol. Its IUPAC name is N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(ethylamino)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(ethylamino)benzamide
• PubChem CID: 69357208
• Molecular Formula: C31H48N4O4S
• Molecular Weight: 572.82 g/mol
• Exact Mass: 572.34
• IUPAC Name: N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(ethylamino)benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)CCCC(C)C)cc(N2CCCS2(=O)=O)c1
• InChI: InChI=1S/C31H48N4O4S/c1-6-32-26-19-25(20-27(21-26)35-16-11-17-40(35,38)39)30(37)34-28(18-24-13-8-7-9-14-24)29(36)22-33-31(4,5)15-10-12-23(2)3/h7-9,13-14,19-21,23,28-29,32-33,36H,6,10-12,15-18,22H2,1-5H3,(H,34,37)/t28-,29+/m0/s1
• InChIKey: BPJPAMRGQLPTLT-URLMMPGGSA-N
• XLogP: 4.55
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.82
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(ethylamino)benzamide?

The IUPAC name of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(ethylamino)benzamide (CID 69357208) is N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(ethylamino)benzamide.

What is the SMILES notation for N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(ethylamino)benzamide?

The canonical SMILES for N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(ethylamino)benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)CCCC(C)C)cc(N2CCCS2(=O)=O)c1.

What is the InChIKey of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(ethylamino)benzamide?

The InChIKey is BPJPAMRGQLPTLT-URLMMPGGSA-N. The full InChI is InChI=1S/C31H48N4O4S/c1-6-32-26-19-25(20-27(21-26)35-16-11-17-40(35,38)39)30(37)34-28(18-24-13-8-7-9-14-24)29(36)22-33-31(4,5)15-10-12-23(2)3/h7-9,13-14,19-21,23,28-29,32-33,36H,6,10-12,15-18,22H2,1-5H3,(H,34,37)/t28-,29+/m0/s1.

What are the key properties of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(ethylamino)benzamide?

N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(ethylamino)benzamide has a molecular weight of 572.82 g/mol, XLogP of 4.55, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(ethylamino)benzamide is sourced from PubChem (CID 69357208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).