(4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carbonyl)-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione

C38H48N6O6 — CID 169420955

IUPAC(4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carbonyl)-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione
SMILESCOc1ccc(C[C@@H]2NC(=O)c3ccc(OC)c(c3)CCCNC(=O)CN(C(=O)c3ccc4c(n3)N(C)CC4)C[C@H](CC(C)C)NC2=O)cc1
InChIInChI=1S/C38H48N6O6/c1-24(2)19-29-22-44(38(48)31-14-10-26-16-18-43(3)35(26)41-31)23-34(45)39-17-6-7-27-21-28(11-15-33(27)50-5)36(46)42-32(37(47)40-29)20-25-8-12-30(49-4)13-9-25/h8-15,21,24,29,32H,6-7,16-20,22-23H2,1-5H3,(H,39,45)(H,40,47)(H,42,46)/t29-,32-/m0/s1
InChIKeySHVDKKSJYOOLRS-NYDCQLBNSA-N
MW684.84 g/mol
LogP3.17
Rot. Bonds7

About (4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carbonyl)-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione

(4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carbonyl)-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione (PubChem CID 169420955) has the molecular formula C38H48N6O6 and a molecular weight of 684.84 g/mol. Its IUPAC name is (4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carbonyl)-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione.

Molecular Properties

Compound Name(4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carbonyl)-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione
PubChem CID169420955
Molecular FormulaC38H48N6O6
Molecular Weight684.84 g/mol
Exact Mass684.36
IUPAC Name(4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carbonyl)-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione
SMILESCOc1ccc(C[C@@H]2NC(=O)c3ccc(OC)c(c3)CCCNC(=O)CN(C(=O)c3ccc4c(n3)N(C)CC4)C[C@H](CC(C)C)NC2=O)cc1
InChIInChI=1S/C38H48N6O6/c1-24(2)19-29-22-44(38(48)31-14-10-26-16-18-43(3)35(26)41-31)23-34(45)39-17-6-7-27-21-28(11-15-33(27)50-5)36(46)42-32(37(47)40-29)20-25-8-12-30(49-4)13-9-25/h8-15,21,24,29,32H,6-7,16-20,22-23H2,1-5H3,(H,39,45)(H,40,47)(H,42,46)/t29-,32-/m0/s1
InChIKeySHVDKKSJYOOLRS-NYDCQLBNSA-N
XLogP3.17
TPSA142.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.84
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carbonyl)-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione with MolForge

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Related Compounds

(4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-9-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione
CID 170503884
(4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-9-[4-(tetrazol-1-yl)benzoyl]-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione
CID 169413976
(4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-9-(2-pyridin-2-ylsulfanylacetyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione
CID 169415326
(4S,7S)-9-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-17-methoxy-4-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione
CID 169411636
(4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-[(2-methoxypyrimidin-5-yl)methyl]-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione
CID 169414956
(4R,7S,10R)-4-benzyl-10-methyl-7-(2-methylpropyl)-17-(5-methylpyrazine-2-carbonyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135119256
(2R,5S,8S)-14-(2-methoxyacetyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135096050
(2R,5S,8S)-14-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135092709
(7S,10R)-4-[(2S)-butan-2-yl]-7-[(4-methoxyphenyl)methyl]-10-methyl-17-[(2S)-oxolane-2-carbonyl]-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135105928
(2R,5S,8S)-14-(1,3-benzothiazole-6-carbonyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135103524
(2R,5S,8S)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-14-(oxane-4-carbonyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135095878
(14R,17S)-14-benzyl-8-(4-methoxypyridine-2-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 137337901

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carbonyl)-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione?
The IUPAC name of (4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carbonyl)-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione (CID 169420955) is (4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carbonyl)-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione.
What is the SMILES notation for (4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carbonyl)-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione?
The canonical SMILES for (4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carbonyl)-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione is COc1ccc(C[C@@H]2NC(=O)c3ccc(OC)c(c3)CCCNC(=O)CN(C(=O)c3ccc4c(n3)N(C)CC4)C[C@H](CC(C)C)NC2=O)cc1.
What is the InChIKey of (4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carbonyl)-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione?
The InChIKey is SHVDKKSJYOOLRS-NYDCQLBNSA-N. The full InChI is InChI=1S/C38H48N6O6/c1-24(2)19-29-22-44(38(48)31-14-10-26-16-18-43(3)35(26)41-31)23-34(45)39-17-6-7-27-21-28(11-15-33(27)50-5)36(46)42-32(37(47)40-29)20-25-8-12-30(49-4)13-9-25/h8-15,21,24,29,32H,6-7,16-20,22-23H2,1-5H3,(H,39,45)(H,40,47)(H,42,46)/t29-,32-/m0/s1.
What are the key properties of (4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carbonyl)-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione?
(4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carbonyl)-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione has a molecular weight of 684.84 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-17-methoxy-4-[(4-methoxyphenyl)methyl]-9-(1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-6-carbonyl)-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione is sourced from PubChem (CID 169420955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).