(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

C31H44N8O5 — CID 137339950

IUPAC(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
SMILESCc1nc2n(n1)CC(=O)NCCN(C(=O)C1CC1)CCCC(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C
InChIInChI=1S/C31H44N8O5/c1-19(2)27-28-34-21(4)37-39(28)18-26(41)32-14-16-38(31(44)23-12-13-23)15-8-11-25(40)33-20(3)29(42)35-24(30(43)36-27)17-22-9-6-5-7-10-22/h5-7,9-10,19-20,23-24,27H,8,11-18H2,1-4H3,(H,32,41)(H,33,40)(H,35,42)(H,36,43)/t20-,24+,27-/m0/s1
InChIKeyMYLRBTJJPYNYNB-VLUSQRCCSA-N
MW608.74 g/mol
LogP0.78
Rot. Bonds4

About (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

(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 (PubChem CID 137339950) has the molecular formula C31H44N8O5 and a molecular weight of 608.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137339950
Molecular FormulaC31H44N8O5
Molecular Weight608.74 g/mol
Exact Mass608.34
IUPAC Name(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
SMILESCc1nc2n(n1)CC(=O)NCCN(C(=O)C1CC1)CCCC(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C
InChIInChI=1S/C31H44N8O5/c1-19(2)27-28-34-21(4)37-39(28)18-26(41)32-14-16-38(31(44)23-12-13-23)15-8-11-25(40)33-20(3)29(42)35-24(30(43)36-27)17-22-9-6-5-7-10-22/h5-7,9-10,19-20,23-24,27H,8,11-18H2,1-4H3,(H,32,41)(H,33,40)(H,35,42)(H,36,43)/t20-,24+,27-/m0/s1
InChIKeyMYLRBTJJPYNYNB-VLUSQRCCSA-N
XLogP0.78
TPSA167.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.74
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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-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-(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-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
(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-(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
(13S,16R,19S)-16-benzyl-13,22-dimethyl-7-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-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 137335478

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc2n(n1)CC(=O)NCCN(C(=O)C1CC1)CCCC(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C.
What is the InChIKey of (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?
The InChIKey is MYLRBTJJPYNYNB-VLUSQRCCSA-N. The full InChI is InChI=1S/C31H44N8O5/c1-19(2)27-28-34-21(4)37-39(28)18-26(41)32-14-16-38(31(44)23-12-13-23)15-8-11-25(40)33-20(3)29(42)35-24(30(43)36-27)17-22-9-6-5-7-10-22/h5-7,9-10,19-20,23-24,27H,8,11-18H2,1-4H3,(H,32,41)(H,33,40)(H,35,42)(H,36,43)/t20-,24+,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 608.74 g/mol, XLogP of 0.78, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137339950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).