(2S,5S,8S,14S,17E)-2-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-10-methyl-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide

C37H46FN7O8 — CID 56593352

IUPAC(2S,5S,8S,14S,17E)-2-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-10-methyl-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide
SMILESCN1CCC[C@@H](C(N)=O)NC(=O)/C=C/C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C37H46FN7O8/c1-44-19-5-8-28(34(39)48)40-32(46)17-18-33(47)41-29(20-23-6-3-2-4-7-23)35(49)42-30(21-24-9-13-26(38)14-10-24)36(50)43-31(37(44)51)22-25-11-15-27(16-12-25)45(52)53/h9-18,23,28-31H,2-8,19-22H2,1H3,(H2,39,48)(H,40,46)(H,41,47)(H,42,49)(H,43,50)/b18-17+/t28-,29-,30-,31-/m0/s1
InChIKeyDWJIFWNXPWTOJO-VXDJYDNWSA-N
MW735.81 g/mol
LogP1.72
Rot. Bonds8

About (2S,5S,8S,14S,17E)-2-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-10-methyl-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide

(2S,5S,8S,14S,17E)-2-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-10-methyl-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide (PubChem CID 56593352) has the molecular formula C37H46FN7O8 and a molecular weight of 735.81 g/mol. Its IUPAC name is (2S,5S,8S,14S,17E)-2-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-10-methyl-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide.

Molecular Properties

Compound Name(2S,5S,8S,14S,17E)-2-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-10-methyl-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide
PubChem CID56593352
Molecular FormulaC37H46FN7O8
Molecular Weight735.81 g/mol
Exact Mass735.34
IUPAC Name(2S,5S,8S,14S,17E)-2-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-10-methyl-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide
SMILESCN1CCC[C@@H](C(N)=O)NC(=O)/C=C/C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C37H46FN7O8/c1-44-19-5-8-28(34(39)48)40-32(46)17-18-33(47)41-29(20-23-6-3-2-4-7-23)35(49)42-30(21-24-9-13-26(38)14-10-24)36(50)43-31(37(44)51)22-25-11-15-27(16-12-25)45(52)53/h9-18,23,28-31H,2-8,19-22H2,1H3,(H2,39,48)(H,40,46)(H,41,47)(H,42,49)(H,43,50)/b18-17+/t28-,29-,30-,31-/m0/s1
InChIKeyDWJIFWNXPWTOJO-VXDJYDNWSA-N
XLogP1.72
TPSA222.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.81
LogP ≤ 51.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,5S,8S,14S,17E)-2-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-10-methyl-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide with MolForge

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Related Compounds

(2S,5S,8S,14S,17E)-2-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide
CID 56593359
(3R,6S)-6-[(4-nitrophenyl)methyl]-1-propyl-3-(sulfanylmethyl)piperazine-2,5-dione
CID 10735676
cis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol
CID 22878261
1-chloro-2-[(4-nitrophenyl)methyl]cycloheptane
CID 63459674
1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-nitrophenyl)urea
CID 22480489
(2S)-2-[(2S,5S)-2-cyclohexyl-5-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-3-(4-nitrophenyl)propanamide
CID 101404106
3-[(4-nitrophenyl)methyl]-azacyclotridecane
CID 57083773
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132615935
(2S)-2-[(2S,5S)-2-cyclohexyl-3,6-dioxo-5-propan-2-ylpiperazin-1-yl]-3-(4-nitrophenyl)propanamide
CID 101404105
(3R)-1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine
CID 102977402
3-[2-(2,2-difluoroethoxy)ethyl]-5-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 138047633
1-[(2-bromocyclohexyl)methyl]-4-nitrobenzene
CID 63471047

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,14S,17E)-2-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-10-methyl-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide?
The IUPAC name of (2S,5S,8S,14S,17E)-2-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-10-methyl-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide (CID 56593352) is (2S,5S,8S,14S,17E)-2-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-10-methyl-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide.
What is the SMILES notation for (2S,5S,8S,14S,17E)-2-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-10-methyl-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide?
The canonical SMILES for (2S,5S,8S,14S,17E)-2-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-10-methyl-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide is CN1CCC[C@@H](C(N)=O)NC(=O)/C=C/C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of (2S,5S,8S,14S,17E)-2-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-10-methyl-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide?
The InChIKey is DWJIFWNXPWTOJO-VXDJYDNWSA-N. The full InChI is InChI=1S/C37H46FN7O8/c1-44-19-5-8-28(34(39)48)40-32(46)17-18-33(47)41-29(20-23-6-3-2-4-7-23)35(49)42-30(21-24-9-13-26(38)14-10-24)36(50)43-31(37(44)51)22-25-11-15-27(16-12-25)45(52)53/h9-18,23,28-31H,2-8,19-22H2,1H3,(H2,39,48)(H,40,46)(H,41,47)(H,42,49)(H,43,50)/b18-17+/t28-,29-,30-,31-/m0/s1.
What are the key properties of (2S,5S,8S,14S,17E)-2-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-10-methyl-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide?
(2S,5S,8S,14S,17E)-2-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-10-methyl-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide has a molecular weight of 735.81 g/mol, XLogP of 1.72, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,14S,17E)-2-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-10-methyl-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide is sourced from PubChem (CID 56593352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).