(14S,17R)-8-[2-(azepan-1-yl)acetyl]-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione

C36H56N8O6 — CID 137339040

IUPAC(14S,17R)-8-[2-(azepan-1-yl)acetyl]-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
SMILESCC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)CN2CCCCCC2)CCCNC(=O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)NC1=O
InChIInChI=1S/C36H56N8O6/c1-6-25(2)34-36(48)38-26(3)35-39-30(22-27-14-15-28(49-4)29(21-27)50-5)41-44(35)23-32(46)37-16-12-20-43(19-11-13-31(45)40-34)33(47)24-42-17-9-7-8-10-18-42/h14-15,21,25-26,34H,6-13,16-20,22-24H2,1-5H3,(H,37,46)(H,38,48)(H,40,45)/t25-,26+,34-/m0/s1
InChIKeyGMUHJSDYGQMSEA-SCZOVYFASA-N
MW696.89 g/mol
LogP2.60
Rot. Bonds8

About (14S,17R)-8-[2-(azepan-1-yl)acetyl]-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione

(14S,17R)-8-[2-(azepan-1-yl)acetyl]-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione (PubChem CID 137339040) has the molecular formula C36H56N8O6 and a molecular weight of 696.89 g/mol. Its IUPAC name is (14S,17R)-8-[2-(azepan-1-yl)acetyl]-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione.

Molecular Properties

Compound Name(14S,17R)-8-[2-(azepan-1-yl)acetyl]-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
PubChem CID137339040
Molecular FormulaC36H56N8O6
Molecular Weight696.89 g/mol
Exact Mass696.43
IUPAC Name(14S,17R)-8-[2-(azepan-1-yl)acetyl]-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
SMILESCC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)CN2CCCCCC2)CCCNC(=O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)NC1=O
InChIInChI=1S/C36H56N8O6/c1-6-25(2)34-36(48)38-26(3)35-39-30(22-27-14-15-28(49-4)29(21-27)50-5)41-44(35)23-32(46)37-16-12-20-43(19-11-13-31(45)40-34)33(47)24-42-17-9-7-8-10-18-42/h14-15,21,25-26,34H,6-13,16-20,22-24H2,1-5H3,(H,37,46)(H,38,48)(H,40,45)/t25-,26+,34-/m0/s1
InChIKeyGMUHJSDYGQMSEA-SCZOVYFASA-N
XLogP2.60
TPSA160.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.89
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (14S,17R)-8-[2-(azepan-1-yl)acetyl]-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione with MolForge

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Related Compounds

(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-8-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137337924
(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-8-(2-methylbut-2-enyl)-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 171146768
(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-8-[3-(4-methylpyrazol-1-yl)propanoyl]-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137342358
(14S,17R)-14-[(2S)-butan-2-yl]-8-(3,5-difluoropyridine-2-carbonyl)-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137338332
(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137345319
N-[4-[(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-3,12,15-trioxo-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-8-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 137343295
(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-[(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
(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-[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
(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166621217

Frequently Asked Questions

What is the IUPAC name of (14S,17R)-8-[2-(azepan-1-yl)acetyl]-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?
The IUPAC name of (14S,17R)-8-[2-(azepan-1-yl)acetyl]-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione (CID 137339040) is (14S,17R)-8-[2-(azepan-1-yl)acetyl]-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione.
What is the SMILES notation for (14S,17R)-8-[2-(azepan-1-yl)acetyl]-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?
The canonical SMILES for (14S,17R)-8-[2-(azepan-1-yl)acetyl]-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione is CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)CN2CCCCCC2)CCCNC(=O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)NC1=O.
What is the InChIKey of (14S,17R)-8-[2-(azepan-1-yl)acetyl]-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?
The InChIKey is GMUHJSDYGQMSEA-SCZOVYFASA-N. The full InChI is InChI=1S/C36H56N8O6/c1-6-25(2)34-36(48)38-26(3)35-39-30(22-27-14-15-28(49-4)29(21-27)50-5)41-44(35)23-32(46)37-16-12-20-43(19-11-13-31(45)40-34)33(47)24-42-17-9-7-8-10-18-42/h14-15,21,25-26,34H,6-13,16-20,22-24H2,1-5H3,(H,37,46)(H,38,48)(H,40,45)/t25-,26+,34-/m0/s1.
What are the key properties of (14S,17R)-8-[2-(azepan-1-yl)acetyl]-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?
(14S,17R)-8-[2-(azepan-1-yl)acetyl]-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione has a molecular weight of 696.89 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,17R)-8-[2-(azepan-1-yl)acetyl]-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione is sourced from PubChem (CID 137339040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).