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

C37H47N7O7 — CID 56593379

IUPAC(2S,5S,8S,14S,17E)-5-benzyl-8-[(4-carbamoylphenyl)methyl]-2-(cyclohexylmethyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide
SMILESNC(=O)c1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC3CCCCC3)NC(=O)/C=C/C(=O)N[C@H](C(N)=O)CCCNC2=O)cc1
InChIInChI=1S/C37H47N7O7/c38-33(47)26-15-13-25(14-16-26)22-28-35(49)40-19-7-12-27(34(39)48)41-31(45)17-18-32(46)42-29(20-23-8-3-1-4-9-23)36(50)44-30(37(51)43-28)21-24-10-5-2-6-11-24/h2,5-6,10-11,13-18,23,27-30H,1,3-4,7-9,12,19-22H2,(H2,38,47)(H2,39,48)(H,40,49)(H,41,45)(H,42,46)(H,43,51)(H,44,50)/b18-17+/t27-,28-,29-,30-/m0/s1
InChIKeyOWMKSDVKRODZKZ-DPZUYVJOSA-N
MW701.83 g/mol
LogP0.43
Rot. Bonds8

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

(2S,5S,8S,14S,17E)-5-benzyl-8-[(4-carbamoylphenyl)methyl]-2-(cyclohexylmethyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide (PubChem CID 56593379) has the molecular formula C37H47N7O7 and a molecular weight of 701.83 g/mol. Its IUPAC name is (2S,5S,8S,14S,17E)-5-benzyl-8-[(4-carbamoylphenyl)methyl]-2-(cyclohexylmethyl)-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)-5-benzyl-8-[(4-carbamoylphenyl)methyl]-2-(cyclohexylmethyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide
PubChem CID56593379
Molecular FormulaC37H47N7O7
Molecular Weight701.83 g/mol
Exact Mass701.35
IUPAC Name(2S,5S,8S,14S,17E)-5-benzyl-8-[(4-carbamoylphenyl)methyl]-2-(cyclohexylmethyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide
SMILESNC(=O)c1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC3CCCCC3)NC(=O)/C=C/C(=O)N[C@H](C(N)=O)CCCNC2=O)cc1
InChIInChI=1S/C37H47N7O7/c38-33(47)26-15-13-25(14-16-26)22-28-35(49)40-19-7-12-27(34(39)48)41-31(45)17-18-32(46)42-29(20-23-8-3-1-4-9-23)36(50)44-30(37(51)43-28)21-24-10-5-2-6-11-24/h2,5-6,10-11,13-18,23,27-30H,1,3-4,7-9,12,19-22H2,(H2,38,47)(H2,39,48)(H,40,49)(H,41,45)(H,42,46)(H,43,51)(H,44,50)/b18-17+/t27-,28-,29-,30-/m0/s1
InChIKeyOWMKSDVKRODZKZ-DPZUYVJOSA-N
XLogP0.43
TPSA231.68 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.83
LogP ≤ 50.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
(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
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CID 160841774
CID 160841774
(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
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(2S,5R,12S,15E,19R)-19-(3-amino-3-oxopropyl)-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-ene-12-carboxamide;4-[(2S,5R,12S,15E,19R)-12-carbamoyl-2-(cyclohexylmethyl)-5-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,4,7,13-tetrazacycloicos-15-en-19-yl]butylazanium
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CID 10506860

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,14S,17E)-5-benzyl-8-[(4-carbamoylphenyl)methyl]-2-(cyclohexylmethyl)-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)-5-benzyl-8-[(4-carbamoylphenyl)methyl]-2-(cyclohexylmethyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide (CID 56593379) is (2S,5S,8S,14S,17E)-5-benzyl-8-[(4-carbamoylphenyl)methyl]-2-(cyclohexylmethyl)-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)-5-benzyl-8-[(4-carbamoylphenyl)methyl]-2-(cyclohexylmethyl)-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)-5-benzyl-8-[(4-carbamoylphenyl)methyl]-2-(cyclohexylmethyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide is NC(=O)c1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC3CCCCC3)NC(=O)/C=C/C(=O)N[C@H](C(N)=O)CCCNC2=O)cc1.
What is the InChIKey of (2S,5S,8S,14S,17E)-5-benzyl-8-[(4-carbamoylphenyl)methyl]-2-(cyclohexylmethyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide?
The InChIKey is OWMKSDVKRODZKZ-DPZUYVJOSA-N. The full InChI is InChI=1S/C37H47N7O7/c38-33(47)26-15-13-25(14-16-26)22-28-35(49)40-19-7-12-27(34(39)48)41-31(45)17-18-32(46)42-29(20-23-8-3-1-4-9-23)36(50)44-30(37(51)43-28)21-24-10-5-2-6-11-24/h2,5-6,10-11,13-18,23,27-30H,1,3-4,7-9,12,19-22H2,(H2,38,47)(H2,39,48)(H,40,49)(H,41,45)(H,42,46)(H,43,51)(H,44,50)/b18-17+/t27-,28-,29-,30-/m0/s1.
What are the key properties of (2S,5S,8S,14S,17E)-5-benzyl-8-[(4-carbamoylphenyl)methyl]-2-(cyclohexylmethyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide?
(2S,5S,8S,14S,17E)-5-benzyl-8-[(4-carbamoylphenyl)methyl]-2-(cyclohexylmethyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide has a molecular weight of 701.83 g/mol, XLogP of 0.43, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,14S,17E)-5-benzyl-8-[(4-carbamoylphenyl)methyl]-2-(cyclohexylmethyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide is sourced from PubChem (CID 56593379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).