methyl 4-[[5-[(3-fluorophenyl)methyl]-6-[(7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)amino]-6-oxo-2-propylhexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate

C38H53FN4O8S2 — CID 77475195

About methyl 4-[[5-[(3-fluorophenyl)methyl]-6-[(7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)amino]-6-oxo-2-propylhexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate

methyl 4-[[5-[(3-fluorophenyl)methyl]-6-[(7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)amino]-6-oxo-2-propylhexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate (PubChem CID 77475195) has the molecular formula C38H53FN4O8S2 and a molecular weight of 776.99 g/mol. Its IUPAC name is methyl 4-[[5-[(3-fluorophenyl)methyl]-6-[(7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)amino]-6-oxo-2-propylhexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[5-[(3-fluorophenyl)methyl]-6-[(7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)amino]-6-oxo-2-propylhexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate
• PubChem CID: 77475195
• Molecular Formula: C38H53FN4O8S2
• Molecular Weight: 776.99 g/mol
• Exact Mass: 776.33
• IUPAC Name: methyl 4-[[5-[(3-fluorophenyl)methyl]-6-[(7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)amino]-6-oxo-2-propylhexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate
• SMILES: CCCC(CCC(Cc1cccc(F)c1)C(=O)NC1CCSC2CCCC(C(=O)OC)N2C1=O)C(=O)NC1CCSC2CCCC(C(=O)OC)N2C1=O
• InChI: InChI=1S/C38H53FN4O8S2/c1-4-8-24(33(44)40-27-17-19-52-31-13-6-11-29(37(48)50-2)42(31)35(27)46)15-16-25(21-23-9-5-10-26(39)22-23)34(45)41-28-18-20-53-32-14-7-12-30(38(49)51-3)43(32)36(28)47/h5,9-10,22,24-25,27-32H,4,6-8,11-21H2,1-3H3,(H,40,44)(H,41,45)
• InChIKey: ZDRKBIAYGRWVGO-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	776.99
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(3-fluorophenyl)methyl]-6-[(7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)amino]-6-oxo-2-propylhexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate?

The IUPAC name of methyl 4-[[5-[(3-fluorophenyl)methyl]-6-[(7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)amino]-6-oxo-2-propylhexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate (CID 77475195) is methyl 4-[[5-[(3-fluorophenyl)methyl]-6-[(7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)amino]-6-oxo-2-propylhexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate.

What is the SMILES notation for methyl 4-[[5-[(3-fluorophenyl)methyl]-6-[(7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)amino]-6-oxo-2-propylhexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate?

The canonical SMILES for methyl 4-[[5-[(3-fluorophenyl)methyl]-6-[(7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)amino]-6-oxo-2-propylhexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate is CCCC(CCC(Cc1cccc(F)c1)C(=O)NC1CCSC2CCCC(C(=O)OC)N2C1=O)C(=O)NC1CCSC2CCCC(C(=O)OC)N2C1=O.

What is the InChIKey of methyl 4-[[5-[(3-fluorophenyl)methyl]-6-[(7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)amino]-6-oxo-2-propylhexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate?

The InChIKey is ZDRKBIAYGRWVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53FN4O8S2/c1-4-8-24(33(44)40-27-17-19-52-31-13-6-11-29(37(48)50-2)42(31)35(27)46)15-16-25(21-23-9-5-10-26(39)22-23)34(45)41-28-18-20-53-32-14-7-12-30(38(49)51-3)43(32)36(28)47/h5,9-10,22,24-25,27-32H,4,6-8,11-21H2,1-3H3,(H,40,44)(H,41,45).

What are the key properties of methyl 4-[[5-[(3-fluorophenyl)methyl]-6-[(7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)amino]-6-oxo-2-propylhexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate?

methyl 4-[[5-[(3-fluorophenyl)methyl]-6-[(7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)amino]-6-oxo-2-propylhexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate has a molecular weight of 776.99 g/mol, XLogP of 4.18, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-[(3-fluorophenyl)methyl]-6-[(7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)amino]-6-oxo-2-propylhexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate is sourced from PubChem (CID 77475195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).