(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

C37H44N8O6 — CID 169413976

IUPAC(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
SMILESCOc1ccc(C[C@@H]2NC(=O)c3ccc(OC)c(c3)CCCNC(=O)CN(C(=O)c3ccc(-n4cnnn4)cc3)C[C@H](CC(C)C)NC2=O)cc1
InChIInChI=1S/C37H44N8O6/c1-24(2)18-29-21-44(37(49)26-9-12-30(13-10-26)45-23-39-42-43-45)22-34(46)38-17-5-6-27-20-28(11-16-33(27)51-4)35(47)41-32(36(48)40-29)19-25-7-14-31(50-3)15-8-25/h7-16,20,23-24,29,32H,5-6,17-19,21-22H2,1-4H3,(H,38,46)(H,40,48)(H,41,47)/t29-,32-/m0/s1
InChIKeyLFTZYVJMZGUAGA-NYDCQLBNSA-N
MW696.81 g/mol
LogP2.76
Rot. Bonds8

About (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

(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 (PubChem CID 169413976) has the molecular formula C37H44N8O6 and a molecular weight of 696.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169413976
Molecular FormulaC37H44N8O6
Molecular Weight696.81 g/mol
Exact Mass696.34
IUPAC Name(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
SMILESCOc1ccc(C[C@@H]2NC(=O)c3ccc(OC)c(c3)CCCNC(=O)CN(C(=O)c3ccc(-n4cnnn4)cc3)C[C@H](CC(C)C)NC2=O)cc1
InChIInChI=1S/C37H44N8O6/c1-24(2)18-29-21-44(37(49)26-9-12-30(13-10-26)45-23-39-42-43-45)22-34(46)38-17-5-6-27-20-28(11-16-33(27)51-4)35(47)41-32(36(48)40-29)19-25-7-14-31(50-3)15-8-25/h7-16,20,23-24,29,32H,5-6,17-19,21-22H2,1-4H3,(H,38,46)(H,40,48)(H,41,47)/t29-,32-/m0/s1
InChIKeyLFTZYVJMZGUAGA-NYDCQLBNSA-N
XLogP2.76
TPSA169.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.81
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-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
(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
4-[4-(tetrazol-1-yl)benzoyl]piperazin-2-one
CID 47111544
(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
(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-[2-(1,2,4-triazol-4-yl)benzoyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135094467
(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-13-(thiophene-3-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135118854
(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
(4R,7R,10R)-10-benzyl-4-methyl-7-(2-methylpropyl)-15-[4-(tetrazol-1-ylmethyl)benzoyl]-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
CID 137335775
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C[C@@H]2NC(=O)c3ccc(OC)c(c3)CCCNC(=O)CN(C(=O)c3ccc(-n4cnnn4)cc3)C[C@H](CC(C)C)NC2=O)cc1.
What is the InChIKey of (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?
The InChIKey is LFTZYVJMZGUAGA-NYDCQLBNSA-N. The full InChI is InChI=1S/C37H44N8O6/c1-24(2)18-29-21-44(37(49)26-9-12-30(13-10-26)45-23-39-42-43-45)22-34(46)38-17-5-6-27-20-28(11-16-33(27)51-4)35(47)41-32(36(48)40-29)19-25-7-14-31(50-3)15-8-25/h7-16,20,23-24,29,32H,5-6,17-19,21-22H2,1-4H3,(H,38,46)(H,40,48)(H,41,47)/t29-,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 696.81 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169413976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).