(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

C38H52N8O7 — CID 137339817

IUPAC(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
SMILESCOc1ccc(CCC(=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)cc1OC
InChIInChI=1S/C38H52N8O7/c1-24(2)35-36-41-26(4)44-46(36)23-33(48)39-18-20-45(34(49)17-15-28-14-16-30(52-5)31(22-28)53-6)19-10-13-32(47)40-25(3)37(50)42-29(38(51)43-35)21-27-11-8-7-9-12-27/h7-9,11-12,14,16,22,24-25,29,35H,10,13,15,17-21,23H2,1-6H3,(H,39,48)(H,40,47)(H,42,50)(H,43,51)/t25-,29+,35-/m0/s1
InChIKeySHCOPYRREHVGNR-NVIDNCEGSA-N
MW732.88 g/mol
LogP2.02
Rot. Bonds8

About (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

(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 (PubChem CID 137339817) has the molecular formula C38H52N8O7 and a molecular weight of 732.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137339817
Molecular FormulaC38H52N8O7
Molecular Weight732.88 g/mol
Exact Mass732.40
IUPAC Name(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
SMILESCOc1ccc(CCC(=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)cc1OC
InChIInChI=1S/C38H52N8O7/c1-24(2)35-36-41-26(4)44-46(36)23-33(48)39-18-20-45(34(49)17-15-28-14-16-30(52-5)31(22-28)53-6)19-10-13-32(47)40-25(3)37(50)42-29(38(51)43-35)21-27-11-8-7-9-12-27/h7-9,11-12,14,16,22,24-25,29,35H,10,13,15,17-21,23H2,1-6H3,(H,39,48)(H,40,47)(H,42,50)(H,43,51)/t25-,29+,35-/m0/s1
InChIKeySHCOPYRREHVGNR-NVIDNCEGSA-N
XLogP2.02
TPSA185.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.88
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (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 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-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
(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-[(3,4-dimethoxyphenyl)methyl]-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 137340170
(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
(12R,15R,18S)-8-[3-(3,4-dimethoxyphenyl)propanoyl]-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
CID 137341092
(14R,17S)-14-benzyl-8-(4-methoxypyridine-2-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 137337901
(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-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CCC(=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)cc1OC.
What is the InChIKey of (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?
The InChIKey is SHCOPYRREHVGNR-NVIDNCEGSA-N. The full InChI is InChI=1S/C38H52N8O7/c1-24(2)35-36-41-26(4)44-46(36)23-33(48)39-18-20-45(34(49)17-15-28-14-16-30(52-5)31(22-28)53-6)19-10-13-32(47)40-25(3)37(50)42-29(38(51)43-35)21-27-11-8-7-9-12-27/h7-9,11-12,14,16,22,24-25,29,35H,10,13,15,17-21,23H2,1-6H3,(H,39,48)(H,40,47)(H,42,50)(H,43,51)/t25-,29+,35-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 732.88 g/mol, XLogP of 2.02, 8 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-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 is sourced from PubChem (CID 137339817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).