(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

C35H50N10O5S — CID 137335478

IUPAC(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
SMILESCc1nc2n(n1)CC(=O)NCCN(Cc1cnc(N3CCOCC3)s1)CCCC(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C
InChIInChI=1S/C35H50N10O5S/c1-23(2)31-32-39-25(4)42-45(32)22-30(47)36-12-14-43(21-27-20-37-35(51-27)44-15-17-50-18-16-44)13-8-11-29(46)38-24(3)33(48)40-28(34(49)41-31)19-26-9-6-5-7-10-26/h5-7,9-10,20,23-24,28,31H,8,11-19,21-22H2,1-4H3,(H,36,47)(H,38,46)(H,40,48)(H,41,49)/t24-,28+,31-/m0/s1
InChIKeyLLCCJTOQHFWCSE-UTVTVZQCSA-N
MW722.92 g/mol
LogP1.34
Rot. Bonds6

About (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

(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 (PubChem CID 137335478) has the molecular formula C35H50N10O5S and a molecular weight of 722.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137335478
Molecular FormulaC35H50N10O5S
Molecular Weight722.92 g/mol
Exact Mass722.37
IUPAC Name(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
SMILESCc1nc2n(n1)CC(=O)NCCN(Cc1cnc(N3CCOCC3)s1)CCCC(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C
InChIInChI=1S/C35H50N10O5S/c1-23(2)31-32-39-25(4)42-45(32)22-30(47)36-12-14-43(21-27-20-37-35(51-27)44-15-17-50-18-16-44)13-8-11-29(46)38-24(3)33(48)40-28(34(49)41-31)19-26-9-6-5-7-10-26/h5-7,9-10,20,23-24,28,31H,8,11-19,21-22H2,1-4H3,(H,36,47)(H,38,46)(H,40,48)(H,41,49)/t24-,28+,31-/m0/s1
InChIKeyLLCCJTOQHFWCSE-UTVTVZQCSA-N
XLogP1.34
TPSA175.71 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.92
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (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 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
3-[[(14R,17S)-14-benzyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-dien-8-yl]methyl]benzonitrile
CID 137335798
(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
(14R,17S)-14-benzyl-8-(5-ethylthiophen-2-yl)sulfonyl-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 138382267
(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-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-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-(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc2n(n1)CC(=O)NCCN(Cc1cnc(N3CCOCC3)s1)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-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?
The InChIKey is LLCCJTOQHFWCSE-UTVTVZQCSA-N. The full InChI is InChI=1S/C35H50N10O5S/c1-23(2)31-32-39-25(4)42-45(32)22-30(47)36-12-14-43(21-27-20-37-35(51-27)44-15-17-50-18-16-44)13-8-11-29(46)38-24(3)33(48)40-28(34(49)41-31)19-26-9-6-5-7-10-26/h5-7,9-10,20,23-24,28,31H,8,11-19,21-22H2,1-4H3,(H,36,47)(H,38,46)(H,40,48)(H,41,49)/t24-,28+,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 722.92 g/mol, XLogP of 1.34, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137335478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).