(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

C37H50N8O6 — CID 135090838

IUPAC(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
SMILESCC[C@H](C)C1NC(=O)c2ccc(cc2)CN(C(=O)CCCn2cncn2)CCCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O
InChIInChI=1S/C37H50N8O6/c1-5-25(2)33-37(50)42-31(21-27-12-16-30(51-4)17-13-27)36(49)41-26(3)34(47)39-18-6-7-19-44(32(46)9-8-20-45-24-38-23-40-45)22-28-10-14-29(15-11-28)35(48)43-33/h10-17,23-26,31,33H,5-9,18-22H2,1-4H3,(H,39,47)(H,41,49)(H,42,50)(H,43,48)/t25-,26+,31-,33?/m0/s1
InChIKeyLSVMWINKVISVTG-KVBXGTMLSA-N
MW702.86 g/mol
LogP2.38
Rot. Bonds9

About (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

(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 (PubChem CID 135090838) has the molecular formula C37H50N8O6 and a molecular weight of 702.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135090838
Molecular FormulaC37H50N8O6
Molecular Weight702.86 g/mol
Exact Mass702.39
IUPAC Name(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
SMILESCC[C@H](C)C1NC(=O)c2ccc(cc2)CN(C(=O)CCCn2cncn2)CCCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O
InChIInChI=1S/C37H50N8O6/c1-5-25(2)33-37(50)42-31(21-27-12-16-30(51-4)17-13-27)36(49)41-26(3)34(47)39-18-6-7-19-44(32(46)9-8-20-45-24-38-23-40-45)22-28-10-14-29(15-11-28)35(48)43-33/h10-17,23-26,31,33H,5-9,18-22H2,1-4H3,(H,39,47)(H,41,49)(H,42,50)(H,43,48)/t25-,26+,31-,33?/m0/s1
InChIKeyLSVMWINKVISVTG-KVBXGTMLSA-N
XLogP2.38
TPSA176.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.86
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(7S,10R)-4-[(2S)-butan-2-yl]-7-[(4-methoxyphenyl)methyl]-10-methyl-17-(4-methylpiperidin-1-yl)sulfonyl-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135100363
(4R,7S,10R)-4-benzyl-10-methyl-7-(2-methylpropyl)-17-[3-(2-oxopiperidin-1-yl)propanoyl]-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135095161
(4R,7S,10R)-4-benzyl-17-(cyclopropanecarbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135104323
(4R,7S,10R)-4-benzyl-17-[(2R)-2-hydroxypropanoyl]-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135105913
(4R,7S,10R)-4-benzyl-17-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135104511
(4R,7S,10R)-4-benzyl-17-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135088242
(4R,7S,10R)-4-benzyl-17-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135109261
(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
(4R,7S,10R)-4-benzyl-17-(3-chloropyridine-4-carbonyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135093981
(2R,15S)-15-benzyl-2-(2-methylpropyl)-10-[4-(1,2,4-triazol-1-yl)butanoyl]-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione
CID 155913287
(4R,7S,10R)-4-benzyl-17-(2,6-difluoro-3-methylbenzoyl)-10-methyl-7-(2-methylpropyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone
CID 135094943

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)C1NC(=O)c2ccc(cc2)CN(C(=O)CCCn2cncn2)CCCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O.
What is the InChIKey of (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?
The InChIKey is LSVMWINKVISVTG-KVBXGTMLSA-N. The full InChI is InChI=1S/C37H50N8O6/c1-5-25(2)33-37(50)42-31(21-27-12-16-30(51-4)17-13-27)36(49)41-26(3)34(47)39-18-6-7-19-44(32(46)9-8-20-45-24-38-23-40-45)22-28-10-14-29(15-11-28)35(48)43-33/h10-17,23-26,31,33H,5-9,18-22H2,1-4H3,(H,39,47)(H,41,49)(H,42,50)(H,43,48)/t25-,26+,31-,33?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 702.86 g/mol, XLogP of 2.38, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135090838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).