(2R,5R)-N-[(4S,8R,10aS)-5-oxo-8-(trifluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-6-oxo-7-[(3R)-2-oxo-1-phenylazepan-3-yl]heptanamide

C43H50F3N3O4S — CID 159348290

IUPAC(2R,5R)-N-[(4S,8R,10aS)-5-oxo-8-(trifluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-6-oxo-7-[(3R)-2-oxo-1-phenylazepan-3-yl]heptanamide
SMILESO=C(N[C@H]1CCS[C@H]2CC[C@@H](C(F)(F)F)CN2C1=O)C(CC[C@H](Cc1ccccc1)C(=O)C[C@H]1CCCCN(c2ccccc2)C1=O)Cc1ccccc1
InChIInChI=1S/C43H50F3N3O4S/c44-43(45,46)35-21-22-39-49(29-35)42(53)37(23-25-54-39)47-40(51)33(27-31-14-6-2-7-15-31)20-19-32(26-30-12-4-1-5-13-30)38(50)28-34-16-10-11-24-48(41(34)52)36-17-8-3-9-18-36/h1-9,12-15,17-18,32-35,37,39H,10-11,16,19-29H2,(H,47,51)/t32-,33?,34-,35-,37+,39+/m1/s1
InChIKeyLGZUFUHLJCORNE-KFCSIIRVSA-N
MW761.95 g/mol
LogP8.03
Rot. Bonds13

About (2R,5R)-N-[(4S,8R,10aS)-5-oxo-8-(trifluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-6-oxo-7-[(3R)-2-oxo-1-phenylazepan-3-yl]heptanamide

(2R,5R)-N-[(4S,8R,10aS)-5-oxo-8-(trifluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-6-oxo-7-[(3R)-2-oxo-1-phenylazepan-3-yl]heptanamide (PubChem CID 159348290) has the molecular formula C43H50F3N3O4S and a molecular weight of 761.95 g/mol. Its IUPAC name is (2R,5R)-N-[(4S,8R,10aS)-5-oxo-8-(trifluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-6-oxo-7-[(3R)-2-oxo-1-phenylazepan-3-yl]heptanamide.

Molecular Properties

Compound Name(2R,5R)-N-[(4S,8R,10aS)-5-oxo-8-(trifluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-6-oxo-7-[(3R)-2-oxo-1-phenylazepan-3-yl]heptanamide
PubChem CID159348290
Molecular FormulaC43H50F3N3O4S
Molecular Weight761.95 g/mol
Exact Mass761.35
IUPAC Name(2R,5R)-N-[(4S,8R,10aS)-5-oxo-8-(trifluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-6-oxo-7-[(3R)-2-oxo-1-phenylazepan-3-yl]heptanamide
SMILESO=C(N[C@H]1CCS[C@H]2CC[C@@H](C(F)(F)F)CN2C1=O)C(CC[C@H](Cc1ccccc1)C(=O)C[C@H]1CCCCN(c2ccccc2)C1=O)Cc1ccccc1
InChIInChI=1S/C43H50F3N3O4S/c44-43(45,46)35-21-22-39-49(29-35)42(53)37(23-25-54-39)47-40(51)33(27-31-14-6-2-7-15-31)20-19-32(26-30-12-4-1-5-13-30)38(50)28-34-16-10-11-24-48(41(34)52)36-17-8-3-9-18-36/h1-9,12-15,17-18,32-35,37,39H,10-11,16,19-29H2,(H,47,51)/t32-,33?,34-,35-,37+,39+/m1/s1
InChIKeyLGZUFUHLJCORNE-KFCSIIRVSA-N
XLogP8.03
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.95
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,5R)-N-[(4S,8R,10aS)-5-oxo-8-(trifluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-6-oxo-7-[(3R)-2-oxo-1-phenylazepan-3-yl]heptanamide with MolForge

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Related Compounds

(2R,5R)-N-[(4S,8S,10aS)-5-oxo-8-(trifluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-N'-[(3S)-1-(2-methylphenyl)-2-oxoazepan-3-yl]hexanediamide
CID 86706260
(2R,5R)-N,N'-bis[(4S,10aS)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzylhexanediamide
CID 86706247
methyl (4S,7S,10aS)-4-[(3R,6R)-7-[[(7S,11aS)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]amino]-3,6-dibenzyl-2,7-dioxoheptyl]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate
CID 159284611
(4R,7R)-4-[2-[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetyl]-8-[[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-7-benzyl-8-oxooctanoic acid
CID 158580004
methyl (4S,7S,10aS)-4-[(3R,6R)-3,6-dibenzyl-7-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]-2,7-dioxoheptyl]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate
CID 158159637
methyl 10a-amino-4-[[2,5-dibenzyl-6-oxo-6-[(2-oxo-1-phenylazocan-3-yl)amino]hexanoyl]amino]-5-oxo-3,4,7,8,9,10-hexahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylate
CID 123572722
benzyl N-(5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)carbamate
CID 77475000
(4S,7S,9aS)-5-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid
CID 56627692
(2R,5R)-N-[(4R,7S,10aS)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-N'-[(4S,7S,10aS)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzylhexanediamide
CID 86706244
(2R,5R)-N-[(4S,7S,10aS)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-N'-[(7S)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]hexanediamide
CID 88931833
methyl (4S,7S,10aS)-4-[[(2R,5R)-6-[[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-2,5-bis[(4-fluorophenyl)methyl]-6-oxohexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate
CID 121353437
(2R,5S)-N-[(4S,7S,10aS)-7-cyano-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-[(4-fluorophenyl)methyl]-N'-[(3S)-1-(2-methoxyphenyl)-2-oxoazepan-3-yl]-5-propylhexanediamide
CID 86706264

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-N-[(4S,8R,10aS)-5-oxo-8-(trifluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-6-oxo-7-[(3R)-2-oxo-1-phenylazepan-3-yl]heptanamide?
The IUPAC name of (2R,5R)-N-[(4S,8R,10aS)-5-oxo-8-(trifluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-6-oxo-7-[(3R)-2-oxo-1-phenylazepan-3-yl]heptanamide (CID 159348290) is (2R,5R)-N-[(4S,8R,10aS)-5-oxo-8-(trifluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-6-oxo-7-[(3R)-2-oxo-1-phenylazepan-3-yl]heptanamide.
What is the SMILES notation for (2R,5R)-N-[(4S,8R,10aS)-5-oxo-8-(trifluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-6-oxo-7-[(3R)-2-oxo-1-phenylazepan-3-yl]heptanamide?
The canonical SMILES for (2R,5R)-N-[(4S,8R,10aS)-5-oxo-8-(trifluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-6-oxo-7-[(3R)-2-oxo-1-phenylazepan-3-yl]heptanamide is O=C(N[C@H]1CCS[C@H]2CC[C@@H](C(F)(F)F)CN2C1=O)C(CC[C@H](Cc1ccccc1)C(=O)C[C@H]1CCCCN(c2ccccc2)C1=O)Cc1ccccc1.
What is the InChIKey of (2R,5R)-N-[(4S,8R,10aS)-5-oxo-8-(trifluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-6-oxo-7-[(3R)-2-oxo-1-phenylazepan-3-yl]heptanamide?
The InChIKey is LGZUFUHLJCORNE-KFCSIIRVSA-N. The full InChI is InChI=1S/C43H50F3N3O4S/c44-43(45,46)35-21-22-39-49(29-35)42(53)37(23-25-54-39)47-40(51)33(27-31-14-6-2-7-15-31)20-19-32(26-30-12-4-1-5-13-30)38(50)28-34-16-10-11-24-48(41(34)52)36-17-8-3-9-18-36/h1-9,12-15,17-18,32-35,37,39H,10-11,16,19-29H2,(H,47,51)/t32-,33?,34-,35-,37+,39+/m1/s1.
What are the key properties of (2R,5R)-N-[(4S,8R,10aS)-5-oxo-8-(trifluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-6-oxo-7-[(3R)-2-oxo-1-phenylazepan-3-yl]heptanamide?
(2R,5R)-N-[(4S,8R,10aS)-5-oxo-8-(trifluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-6-oxo-7-[(3R)-2-oxo-1-phenylazepan-3-yl]heptanamide has a molecular weight of 761.95 g/mol, XLogP of 8.03, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-N-[(4S,8R,10aS)-5-oxo-8-(trifluoromethyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-6-oxo-7-[(3R)-2-oxo-1-phenylazepan-3-yl]heptanamide is sourced from PubChem (CID 159348290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).