(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

C36H44FN7O8 — CID 56593359

IUPAC(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
SMILESNC(=O)[C@@H]1CCCNC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)/C=C/C(=O)N1
InChIInChI=1S/C36H44FN7O8/c37-25-12-8-23(9-13-25)21-30-36(50)42-28(20-24-10-14-26(15-11-24)44(51)52)34(48)39-18-4-7-27(33(38)47)40-31(45)16-17-32(46)41-29(35(49)43-30)19-22-5-2-1-3-6-22/h8-17,22,27-30H,1-7,18-21H2,(H2,38,47)(H,39,48)(H,40,45)(H,41,46)(H,42,50)(H,43,49)/b17-16+/t27-,28-,29-,30-/m0/s1
InChIKeyMAOZHPHDBCUFLM-YASKXGFMSA-N
MW721.79 g/mol
LogP1.38
Rot. Bonds8

About (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

(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 (PubChem CID 56593359) has the molecular formula C36H44FN7O8 and a molecular weight of 721.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56593359
Molecular FormulaC36H44FN7O8
Molecular Weight721.79 g/mol
Exact Mass721.32
IUPAC Name(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
SMILESNC(=O)[C@@H]1CCCNC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)/C=C/C(=O)N1
InChIInChI=1S/C36H44FN7O8/c37-25-12-8-23(9-13-25)21-30-36(50)42-28(20-24-10-14-26(15-11-24)44(51)52)34(48)39-18-4-7-27(33(38)47)40-31(45)16-17-32(46)41-29(35(49)43-30)19-22-5-2-1-3-6-22/h8-17,22,27-30H,1-7,18-21H2,(H2,38,47)(H,39,48)(H,40,45)(H,41,46)(H,42,50)(H,43,49)/b17-16+/t27-,28-,29-,30-/m0/s1
InChIKeyMAOZHPHDBCUFLM-YASKXGFMSA-N
XLogP1.38
TPSA231.73 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.79
LogP ≤ 51.38
H-Bond Donors ≤ 56
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]-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]-10-methyl-8-[(4-nitrophenyl)methyl]-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide
CID 56593352
9-(4-aminobutyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide
CID 155889039
(3S,13S,16S)-6-benzyl-3,16-dimethyl-21-nitro-4,7,15,18-tetraoxo-2,5,8,14,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-13-carboxamide
CID 101250270
(3S,6S,9R)-6-benzyl-17-(4-fluorophenoxy)-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide
CID 10506860
3-[(4-nitrophenyl)methyl]-azacyclotridecane
CID 57083773
(3R)-3-[(4-fluorophenyl)methyl]piperidin-2-one
CID 93477738
cis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol
CID 22878261
2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-8-[3-(pyrazine-2-carbonylamino)propyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide
CID 75244772
2-[3-[(2S,5S,8S,14R)-8-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine;bis(2,2,2-trifluoroacetic acid)
CID 72736741
(3S,6S,9R)-6-benzyl-3-methyl-4,7-dioxo-17-piperidin-1-yl-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide
CID 10839780
(5S,11S)-11-[(4-hydroxyphenyl)methyl]-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide
CID 59114201
1-chloro-2-[(4-nitrophenyl)methyl]cycloheptane
CID 63459674

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)[C@@H]1CCCNC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)/C=C/C(=O)N1.
What is the InChIKey of (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?
The InChIKey is MAOZHPHDBCUFLM-YASKXGFMSA-N. The full InChI is InChI=1S/C36H44FN7O8/c37-25-12-8-23(9-13-25)21-30-36(50)42-28(20-24-10-14-26(15-11-24)44(51)52)34(48)39-18-4-7-27(33(38)47)40-31(45)16-17-32(46)41-29(35(49)43-30)19-22-5-2-1-3-6-22/h8-17,22,27-30H,1-7,18-21H2,(H2,38,47)(H,39,48)(H,40,45)(H,41,46)(H,42,50)(H,43,49)/b17-16+/t27-,28-,29-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 721.79 g/mol, XLogP of 1.38, 8 rotatable bonds, 6 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]-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 56593359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).