N-(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide

C37H51N5O7 — CID 54041887

IUPACN-(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide
SMILESCCC(C)C1NC(=O)C(NC(=O)C2Cc3ccc(cc3)OCCCCC(=O)NC(C(C)C)C(=O)N2)Cc2ccc(cc2)OCCCNC1=O
InChIInChI=1S/C37H51N5O7/c1-5-24(4)33-36(46)38-18-8-20-49-28-16-12-26(13-17-28)22-30(35(45)42-33)39-34(44)29-21-25-10-14-27(15-11-25)48-19-7-6-9-31(43)41-32(23(2)3)37(47)40-29/h10-17,23-24,29-30,32-33H,5-9,18-22H2,1-4H3,(H,38,46)(H,39,44)(H,40,47)(H,41,43)(H,42,45)
InChIKeyLMXVYRBJYYRIPR-UHFFFAOYSA-N
MW677.84 g/mol
LogP2.57
Rot. Bonds5

About N-(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide

N-(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide (PubChem CID 54041887) has the molecular formula C37H51N5O7 and a molecular weight of 677.84 g/mol. Its IUPAC name is N-(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide.

Molecular Properties

Compound NameN-(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide
PubChem CID54041887
Molecular FormulaC37H51N5O7
Molecular Weight677.84 g/mol
Exact Mass677.38
IUPAC NameN-(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide
SMILESCCC(C)C1NC(=O)C(NC(=O)C2Cc3ccc(cc3)OCCCCC(=O)NC(C(C)C)C(=O)N2)Cc2ccc(cc2)OCCCNC1=O
InChIInChI=1S/C37H51N5O7/c1-5-24(4)33-36(46)38-18-8-20-49-28-16-12-26(13-17-28)22-30(35(45)42-33)39-34(44)29-21-25-10-14-27(15-11-25)48-19-7-6-9-31(43)41-32(23(2)3)37(47)40-29/h10-17,23-24,29-30,32-33H,5-9,18-22H2,1-4H3,(H,38,46)(H,39,44)(H,40,47)(H,41,43)(H,42,45)
InChIKeyLMXVYRBJYYRIPR-UHFFFAOYSA-N
XLogP2.57
TPSA163.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.84
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-[11-[2-[(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide
CID 54223417
methyl (7S,10S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxylate
CID 66847442
benzyl (2S,3S)-2-[[(2S)-2-[[(9S,12S)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carbonyl]amino]-2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate
CID 101251158
N-[(2S,3R)-4-[[(8S,11S)-8-[(2S)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbenzamide
CID 10651440
methyl (5Z,9S,12S,15S)-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-12-propan-2-yl-2-oxa-10,13-diazabicyclo[15.2.2]henicosa-1(19),5,17,20-tetraene-9-carboxylate
CID 177413014
methyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate
CID 66846961
methyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate;hydrochloride
CID 66846960
N-[(7S,10S,13S)-10-butan-2-yl-7-formyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-4-fluorobenzenesulfonamide
CID 102363131
methyl (4E,7S,10S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 66847119
N-[(2S)-1-[[(2S)-4-[[(8S,11S)-8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 10462787
(2S)-N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1-methylpyrrolidine-2-carboxamide
CID 137339474
CID 90277124
CID 90277124

Frequently Asked Questions

What is the IUPAC name of N-(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide?
The IUPAC name of N-(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide (CID 54041887) is N-(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide.
What is the SMILES notation for N-(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide?
The canonical SMILES for N-(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide is CCC(C)C1NC(=O)C(NC(=O)C2Cc3ccc(cc3)OCCCCC(=O)NC(C(C)C)C(=O)N2)Cc2ccc(cc2)OCCCNC1=O.
What is the InChIKey of N-(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide?
The InChIKey is LMXVYRBJYYRIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N5O7/c1-5-24(4)33-36(46)38-18-8-20-49-28-16-12-26(13-17-28)22-30(35(45)42-33)39-34(44)29-21-25-10-14-27(15-11-25)48-19-7-6-9-31(43)41-32(23(2)3)37(47)40-29/h10-17,23-24,29-30,32-33H,5-9,18-22H2,1-4H3,(H,38,46)(H,39,44)(H,40,47)(H,41,43)(H,42,45).
What are the key properties of N-(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide?
N-(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide has a molecular weight of 677.84 g/mol, XLogP of 2.57, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide is sourced from PubChem (CID 54041887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).