(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

C37H54N6O7S — CID 135100363

IUPAC(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
SMILESCC[C@H](C)C1NC(=O)c2ccc(cc2)CN(S(=O)(=O)N2CCC(C)CC2)CCCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O
InChIInChI=1S/C37H54N6O7S/c1-6-26(3)33-37(47)40-32(23-28-11-15-31(50-5)16-12-28)36(46)39-27(4)34(44)38-19-7-8-20-43(51(48,49)42-21-17-25(2)18-22-42)24-29-9-13-30(14-10-29)35(45)41-33/h9-16,25-27,32-33H,6-8,17-24H2,1-5H3,(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t26-,27+,32-,33?/m0/s1
InChIKeyNNUDRFSJWZRSFV-XCRAYPQISA-N
MW726.94 g/mol
LogP2.76
Rot. Bonds7

About (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

(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 (PubChem CID 135100363) has the molecular formula C37H54N6O7S and a molecular weight of 726.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135100363
Molecular FormulaC37H54N6O7S
Molecular Weight726.94 g/mol
Exact Mass726.38
IUPAC Name(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
SMILESCC[C@H](C)C1NC(=O)c2ccc(cc2)CN(S(=O)(=O)N2CCC(C)CC2)CCCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O
InChIInChI=1S/C37H54N6O7S/c1-6-26(3)33-37(47)40-32(23-28-11-15-31(50-5)16-12-28)36(46)39-27(4)34(44)38-19-7-8-20-43(51(48,49)42-21-17-25(2)18-22-42)24-29-9-13-30(14-10-29)35(45)41-33/h9-16,25-27,32-33H,6-8,17-24H2,1-5H3,(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t26-,27+,32-,33?/m0/s1
InChIKeyNNUDRFSJWZRSFV-XCRAYPQISA-N
XLogP2.76
TPSA166.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.94
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-methylpiperidin-1-yl)sulfonyl-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-(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
(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-[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-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-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 135117757
(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-(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)C1NC(=O)c2ccc(cc2)CN(S(=O)(=O)N2CCC(C)CC2)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-methylpiperidin-1-yl)sulfonyl-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone?
The InChIKey is NNUDRFSJWZRSFV-XCRAYPQISA-N. The full InChI is InChI=1S/C37H54N6O7S/c1-6-26(3)33-37(47)40-32(23-28-11-15-31(50-5)16-12-28)36(46)39-27(4)34(44)38-19-7-8-20-43(51(48,49)42-21-17-25(2)18-22-42)24-29-9-13-30(14-10-29)35(45)41-33/h9-16,25-27,32-33H,6-8,17-24H2,1-5H3,(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t26-,27+,32-,33?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 726.94 g/mol, XLogP of 2.76, 7 rotatable bonds, 4 hydrogen bond donors, and 7 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-methylpiperidin-1-yl)sulfonyl-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 135100363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).