(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

C41H59N9O6 — CID 137337924

IUPAC(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
SMILESCC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)CN2CCN(c3cccc(C)c3)CC2)CCCNC(=O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)NC1=O
InChIInChI=1S/C41H59N9O6/c1-7-29(3)39-41(54)43-30(4)40-44-35(25-31-14-15-33(55-5)34(24-31)56-6)46-50(40)26-37(52)42-16-10-18-49(17-9-13-36(51)45-39)38(53)27-47-19-21-48(22-20-47)32-12-8-11-28(2)23-32/h8,11-12,14-15,23-24,29-30,39H,7,9-10,13,16-22,25-27H2,1-6H3,(H,42,52)(H,43,54)(H,45,51)/t29-,30+,39-/m0/s1
InChIKeyPOVCYFUEXBLZIE-CRIVUMTGSA-N
MW773.98 g/mol
LogP2.85
Rot. Bonds9

About (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

(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 (PubChem CID 137337924) has the molecular formula C41H59N9O6 and a molecular weight of 773.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137337924
Molecular FormulaC41H59N9O6
Molecular Weight773.98 g/mol
Exact Mass773.46
IUPAC Name(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
SMILESCC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)CN2CCN(c3cccc(C)c3)CC2)CCCNC(=O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)NC1=O
InChIInChI=1S/C41H59N9O6/c1-7-29(3)39-41(54)43-30(4)40-44-35(25-31-14-15-33(55-5)34(24-31)56-6)46-50(40)26-37(52)42-16-10-18-49(17-9-13-36(51)45-39)38(53)27-47-19-21-48(22-20-47)32-12-8-11-28(2)23-32/h8,11-12,14-15,23-24,29-30,39H,7,9-10,13,16-22,25-27H2,1-6H3,(H,42,52)(H,43,54)(H,45,51)/t29-,30+,39-/m0/s1
InChIKeyPOVCYFUEXBLZIE-CRIVUMTGSA-N
XLogP2.85
TPSA163.26 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.98
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (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 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-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]-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
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
(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
(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
(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
(1S,4S)-4-methyl-12-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione
CID 166620985
(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
(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
(7S)-7-[(2S)-butan-2-yl]-13-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
CID 138809660

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)CN2CCN(c3cccc(C)c3)CC2)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-[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?
The InChIKey is POVCYFUEXBLZIE-CRIVUMTGSA-N. The full InChI is InChI=1S/C41H59N9O6/c1-7-29(3)39-41(54)43-30(4)40-44-35(25-31-14-15-33(55-5)34(24-31)56-6)46-50(40)26-37(52)42-16-10-18-49(17-9-13-36(51)45-39)38(53)27-47-19-21-48(22-20-47)32-12-8-11-28(2)23-32/h8,11-12,14-15,23-24,29-30,39H,7,9-10,13,16-22,25-27H2,1-6H3,(H,42,52)(H,43,54)(H,45,51)/t29-,30+,39-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 773.98 g/mol, XLogP of 2.85, 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-[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 is sourced from PubChem (CID 137337924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).