(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

C35H51N9O6 — CID 137342358

IUPAC(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
SMILESCC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)CCn2cc(C)cn2)CCCNC(=O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)NC1=O
InChIInChI=1S/C35H51N9O6/c1-7-24(3)33-35(48)38-25(4)34-39-29(19-26-11-12-27(49-5)28(18-26)50-6)41-44(34)22-31(46)36-14-9-16-42(15-8-10-30(45)40-33)32(47)13-17-43-21-23(2)20-37-43/h11-12,18,20-21,24-25,33H,7-10,13-17,19,22H2,1-6H3,(H,36,46)(H,38,48)(H,40,45)/t24-,25+,33-/m0/s1
InChIKeyWYEODUWPILLCMQ-DVIHYUSWSA-N
MW693.85 g/mol
LogP2.32
Rot. Bonds9

About (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

(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 (PubChem CID 137342358) has the molecular formula C35H51N9O6 and a molecular weight of 693.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137342358
Molecular FormulaC35H51N9O6
Molecular Weight693.85 g/mol
Exact Mass693.40
IUPAC Name(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
SMILESCC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)CCn2cc(C)cn2)CCCNC(=O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)NC1=O
InChIInChI=1S/C35H51N9O6/c1-7-24(3)33-35(48)38-25(4)34-39-29(19-26-11-12-27(49-5)28(18-26)50-6)41-44(34)22-31(46)36-14-9-16-42(15-8-10-30(45)40-33)32(47)13-17-43-21-23(2)20-37-43/h11-12,18,20-21,24-25,33H,7-10,13-17,19,22H2,1-6H3,(H,36,46)(H,38,48)(H,40,45)/t24-,25+,33-/m0/s1
InChIKeyWYEODUWPILLCMQ-DVIHYUSWSA-N
XLogP2.32
TPSA174.60 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.85
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

(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
(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]-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]-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]-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
(7S,10R)-4-[(2S)-butan-2-yl]-7-[(4-methoxyphenyl)methyl]-10-methyl-17-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135090838
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)CCn2cc(C)cn2)CCCNC(=O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)NC1=O.
What is the InChIKey of (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?
The InChIKey is WYEODUWPILLCMQ-DVIHYUSWSA-N. The full InChI is InChI=1S/C35H51N9O6/c1-7-24(3)33-35(48)38-25(4)34-39-29(19-26-11-12-27(49-5)28(18-26)50-6)41-44(34)22-31(46)36-14-9-16-42(15-8-10-30(45)40-33)32(47)13-17-43-21-23(2)20-37-43/h11-12,18,20-21,24-25,33H,7-10,13-17,19,22H2,1-6H3,(H,36,46)(H,38,48)(H,40,45)/t24-,25+,33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 693.85 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137342358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).