(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

C43H51F3N4O4S — CID 86706260

IUPAC(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
SMILESCc1ccccc1N1CCCC[C@H](NC(=O)[C@H](CCC(Cc2ccccc2)C(=O)N[C@H]2CCS[C@H]3CC[C@H](C(F)(F)F)CN3C2=O)Cc2ccccc2)C1=O
InChIInChI=1S/C43H51F3N4O4S/c1-29-12-8-9-18-37(29)49-24-11-10-17-35(41(49)53)47-39(51)32(26-30-13-4-2-5-14-30)19-20-33(27-31-15-6-3-7-16-31)40(52)48-36-23-25-55-38-22-21-34(43(44,45)46)28-50(38)42(36)54/h2-9,12-16,18,32-36,38H,10-11,17,19-28H2,1H3,(H,47,51)(H,48,52)/t32-,33?,34+,35+,36+,38+/m1/s1
InChIKeyUGMCQXGZDAOIRP-AWFNOIFUSA-N
MW776.97 g/mol
LogP7.24
Rot. Bonds12

About (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

(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 (PubChem CID 86706260) has the molecular formula C43H51F3N4O4S and a molecular weight of 776.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID86706260
Molecular FormulaC43H51F3N4O4S
Molecular Weight776.97 g/mol
Exact Mass776.36
IUPAC Name(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
SMILESCc1ccccc1N1CCCC[C@H](NC(=O)[C@H](CCC(Cc2ccccc2)C(=O)N[C@H]2CCS[C@H]3CC[C@H](C(F)(F)F)CN3C2=O)Cc2ccccc2)C1=O
InChIInChI=1S/C43H51F3N4O4S/c1-29-12-8-9-18-37(29)49-24-11-10-17-35(41(49)53)47-39(51)32(26-30-13-4-2-5-14-30)19-20-33(27-31-15-6-3-7-16-31)40(52)48-36-23-25-55-38-22-21-34(43(44,45)46)28-50(38)42(36)54/h2-9,12-16,18,32-36,38H,10-11,17,19-28H2,1H3,(H,47,51)(H,48,52)/t32-,33?,34+,35+,36+,38+/m1/s1
InChIKeyUGMCQXGZDAOIRP-AWFNOIFUSA-N
XLogP7.24
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.97
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccccc1N1CCCC[C@H](NC(=O)[C@H](CCC(Cc2ccccc2)C(=O)N[C@H]2CCS[C@H]3CC[C@H](C(F)(F)F)CN3C2=O)Cc2ccccc2)C1=O.
What is the InChIKey of (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?
The InChIKey is UGMCQXGZDAOIRP-AWFNOIFUSA-N. The full InChI is InChI=1S/C43H51F3N4O4S/c1-29-12-8-9-18-37(29)49-24-11-10-17-35(41(49)53)47-39(51)32(26-30-13-4-2-5-14-30)19-20-33(27-31-15-6-3-7-16-31)40(52)48-36-23-25-55-38-22-21-34(43(44,45)46)28-50(38)42(36)54/h2-9,12-16,18,32-36,38H,10-11,17,19-28H2,1H3,(H,47,51)(H,48,52)/t32-,33?,34+,35+,36+,38+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 776.97 g/mol, XLogP of 7.24, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 86706260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).