(13S,16R,19S)-16-benzyl-13,22-dimethyl-7-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone

C33H45N9O6 — CID 137335957

IUPAC(13S,16R,19S)-16-benzyl-13,22-dimethyl-7-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone
SMILESCc1cc(CC(=O)N2CCCC(=O)N[C@@H](C)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](C(C)C)c3nc(C)nn3CC(=O)NCC2)on1
InChIInChI=1S/C33H45N9O6/c1-20(2)30-31-36-23(5)39-42(31)19-28(44)34-13-15-41(29(45)18-25-16-21(3)40-48-25)14-9-12-27(43)35-22(4)32(46)37-26(33(47)38-30)17-24-10-7-6-8-11-24/h6-8,10-11,16,20,22,26,30H,9,12-15,17-19H2,1-5H3,(H,34,44)(H,35,43)(H,37,46)(H,38,47)/t22-,26+,30-/m0/s1
InChIKeyYHUCMIAJEXESDW-WCUBMSFQSA-N
MW663.78 g/mol
LogP0.91
Rot. Bonds5

About (13S,16R,19S)-16-benzyl-13,22-dimethyl-7-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone

(13S,16R,19S)-16-benzyl-13,22-dimethyl-7-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone (PubChem CID 137335957) has the molecular formula C33H45N9O6 and a molecular weight of 663.78 g/mol. Its IUPAC name is (13S,16R,19S)-16-benzyl-13,22-dimethyl-7-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone.

Molecular Properties

Compound Name(13S,16R,19S)-16-benzyl-13,22-dimethyl-7-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone
PubChem CID137335957
Molecular FormulaC33H45N9O6
Molecular Weight663.78 g/mol
Exact Mass663.35
IUPAC Name(13S,16R,19S)-16-benzyl-13,22-dimethyl-7-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone
SMILESCc1cc(CC(=O)N2CCCC(=O)N[C@@H](C)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](C(C)C)c3nc(C)nn3CC(=O)NCC2)on1
InChIInChI=1S/C33H45N9O6/c1-20(2)30-31-36-23(5)39-42(31)19-28(44)34-13-15-41(29(45)18-25-16-21(3)40-48-25)14-9-12-27(43)35-22(4)32(46)37-26(33(47)38-30)17-24-10-7-6-8-11-24/h6-8,10-11,16,20,22,26,30H,9,12-15,17-19H2,1-5H3,(H,34,44)(H,35,43)(H,37,46)(H,38,47)/t22-,26+,30-/m0/s1
InChIKeyYHUCMIAJEXESDW-WCUBMSFQSA-N
XLogP0.91
TPSA193.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.78
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (13S,16R,19S)-16-benzyl-13,22-dimethyl-7-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone with MolForge

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Related Compounds

(13S,16R,19S)-16-benzyl-7-(cyclopropanecarbonyl)-13,22-dimethyl-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone
CID 137339950
(13S,16R,19S)-16-benzyl-13,22-dimethyl-7-[(2S)-5-oxopyrrolidine-2-carbonyl]-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone
CID 137341299
(13S,16R,19S)-16-benzyl-7-[3-(3,4-dimethoxyphenyl)propanoyl]-13,22-dimethyl-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone
CID 137339817
(14R,17S)-14-benzyl-8-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137334721
(13S,16R,19S)-16-benzyl-13,22-dimethyl-7-(3-methyl-1-propylpyrazole-4-carbonyl)-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone
CID 137344510
(13S,16R,19S)-16-benzyl-13,22-dimethyl-7-(2-methylpyrazolo[1,5-b]pyridazine-3-carbonyl)-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone
CID 138383537
(14R,17S)-14-benzyl-8-[2-(4-ethoxyphenyl)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137341869
(14R,17S)-14-benzyl-8-[2-(2-methoxyphenoxy)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137339646
(14R,17S)-14-benzyl-8-(2,3-difluorobenzoyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137345530
(14R,17S)-14-benzyl-20-methyl-8-(1-methylpyrrole-2-carbonyl)-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137342157
(14R,17S)-14-benzyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137344026
(14R,17S)-14-benzyl-8-[1-(methoxymethyl)cyclobutanecarbonyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137338754

Frequently Asked Questions

What is the IUPAC name of (13S,16R,19S)-16-benzyl-13,22-dimethyl-7-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone?
The IUPAC name of (13S,16R,19S)-16-benzyl-13,22-dimethyl-7-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone (CID 137335957) is (13S,16R,19S)-16-benzyl-13,22-dimethyl-7-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone.
What is the SMILES notation for (13S,16R,19S)-16-benzyl-13,22-dimethyl-7-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone?
The canonical SMILES for (13S,16R,19S)-16-benzyl-13,22-dimethyl-7-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone is Cc1cc(CC(=O)N2CCCC(=O)N[C@@H](C)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](C(C)C)c3nc(C)nn3CC(=O)NCC2)on1.
What is the InChIKey of (13S,16R,19S)-16-benzyl-13,22-dimethyl-7-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone?
The InChIKey is YHUCMIAJEXESDW-WCUBMSFQSA-N. The full InChI is InChI=1S/C33H45N9O6/c1-20(2)30-31-36-23(5)39-42(31)19-28(44)34-13-15-41(29(45)18-25-16-21(3)40-48-25)14-9-12-27(43)35-22(4)32(46)37-26(33(47)38-30)17-24-10-7-6-8-11-24/h6-8,10-11,16,20,22,26,30H,9,12-15,17-19H2,1-5H3,(H,34,44)(H,35,43)(H,37,46)(H,38,47)/t22-,26+,30-/m0/s1.
What are the key properties of (13S,16R,19S)-16-benzyl-13,22-dimethyl-7-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone?
(13S,16R,19S)-16-benzyl-13,22-dimethyl-7-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone has a molecular weight of 663.78 g/mol, XLogP of 0.91, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,16R,19S)-16-benzyl-13,22-dimethyl-7-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone is sourced from PubChem (CID 137335957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).