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

C36H45BrN6O6 — CID 56593351

IUPAC(2S,5S,8S,14S,17E)-5-benzyl-8-[(4-bromophenyl)methyl]-2-(cyclohexylmethyl)-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(Br)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)/C=C/C(=O)N1
InChIInChI=1S/C36H45BrN6O6/c37-26-15-13-25(14-16-26)22-28-34(47)39-19-7-12-27(33(38)46)40-31(44)17-18-32(45)41-29(20-23-8-3-1-4-9-23)35(48)43-30(36(49)42-28)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,(H2,38,46)(H,39,47)(H,40,44)(H,41,45)(H,42,49)(H,43,48)/b18-17+/t27-,28-,29-,30-/m0/s1
InChIKeyHGYUXGIKXPLVAA-DPZUYVJOSA-N
MW737.70 g/mol
LogP2.10
Rot. Bonds7

About (2S,5S,8S,14S,17E)-5-benzyl-8-[(4-bromophenyl)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-bromophenyl)methyl]-2-(cyclohexylmethyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide (PubChem CID 56593351) has the molecular formula C36H45BrN6O6 and a molecular weight of 737.70 g/mol. Its IUPAC name is (2S,5S,8S,14S,17E)-5-benzyl-8-[(4-bromophenyl)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-bromophenyl)methyl]-2-(cyclohexylmethyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide
PubChem CID56593351
Molecular FormulaC36H45BrN6O6
Molecular Weight737.70 g/mol
Exact Mass736.26
IUPAC Name(2S,5S,8S,14S,17E)-5-benzyl-8-[(4-bromophenyl)methyl]-2-(cyclohexylmethyl)-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(Br)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)/C=C/C(=O)N1
InChIInChI=1S/C36H45BrN6O6/c37-26-15-13-25(14-16-26)22-28-34(47)39-19-7-12-27(33(38)46)40-31(44)17-18-32(45)41-29(20-23-8-3-1-4-9-23)35(48)43-30(36(49)42-28)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,(H2,38,46)(H,39,47)(H,40,44)(H,41,45)(H,42,49)(H,43,48)/b18-17+/t27-,28-,29-,30-/m0/s1
InChIKeyHGYUXGIKXPLVAA-DPZUYVJOSA-N
XLogP2.10
TPSA188.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.70
LogP ≤ 52.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S,5S,8S,14S,17E)-5-benzyl-8-[(4-bromophenyl)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

acs.jmedchem.1c00409_ST.218
CID 154732787
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CID 86302666
(2R)-N-[(2S)-1-amino-3-(2-bromophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-(3,3-diphenylprop-2-enoylamino)pentanamide
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(2S)-N-benzyl-2-[(4-bromobenzoyl)amino]-N'-hydroxyoctanediamide
CID 11477071
H-Phe-Phe-D-aIle-Cha-NH2
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H-Phe-Phe-D-Nle-Cha-NH2
CID 73355166
Bz(4-Br)-Phe-Ala-Gly(cPent)-Lys(Me3)-NHEtNH2
CID 90655632
N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]undecanamide
CID 122194492
N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 122194493
N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]tridecanamide
CID 122194494
N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]tetradecanamide
CID 122194495

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,14S,17E)-5-benzyl-8-[(4-bromophenyl)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-bromophenyl)methyl]-2-(cyclohexylmethyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide (CID 56593351) is (2S,5S,8S,14S,17E)-5-benzyl-8-[(4-bromophenyl)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-bromophenyl)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-bromophenyl)methyl]-2-(cyclohexylmethyl)-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(Br)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)/C=C/C(=O)N1.
What is the InChIKey of (2S,5S,8S,14S,17E)-5-benzyl-8-[(4-bromophenyl)methyl]-2-(cyclohexylmethyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide?
The InChIKey is HGYUXGIKXPLVAA-DPZUYVJOSA-N. The full InChI is InChI=1S/C36H45BrN6O6/c37-26-15-13-25(14-16-26)22-28-34(47)39-19-7-12-27(33(38)46)40-31(44)17-18-32(45)41-29(20-23-8-3-1-4-9-23)35(48)43-30(36(49)42-28)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,(H2,38,46)(H,39,47)(H,40,44)(H,41,45)(H,42,49)(H,43,48)/b18-17+/t27-,28-,29-,30-/m0/s1.
What are the key properties of (2S,5S,8S,14S,17E)-5-benzyl-8-[(4-bromophenyl)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-bromophenyl)methyl]-2-(cyclohexylmethyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide has a molecular weight of 737.70 g/mol, XLogP of 2.10, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,14S,17E)-5-benzyl-8-[(4-bromophenyl)methyl]-2-(cyclohexylmethyl)-3,6,9,16,19-pentaoxo-1,4,7,10,15-pentazacyclononadec-17-ene-14-carboxamide is sourced from PubChem (CID 56593351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).