(7S,10S,13R)-N-cyclopentyl-17-[4-[2-[(7S,10S,13S)-7-(cyclopentylcarbamoyl)-13-methyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]ethyl]morpholin-2-yl]-13-methyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide

C58H86N8O10 — CID 138550123

IUPAC(7S,10S,13R)-N-cyclopentyl-17-[4-[2-[(7S,10S,13S)-7-(cyclopentylcarbamoyl)-13-methyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]ethyl]morpholin-2-yl]-13-methyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide
SMILESC[C@@H]1Cc2cc(cc(C3CN(CC[C@@H]4NC(=O)[C@@H](C)Cc5cccc(c5)OCCCC[C@@H](C(=O)NC5CCCC5)NC4=O)CCO3)c2)OCCCC[C@@H](C(=O)NC2CCCC2)NC(=O)[C@H](CCN2CCOCC2)NC1=O
InChIInChI=1S/C58H86N8O10/c1-39-32-41-12-11-17-46(35-41)74-27-9-7-18-48(55(69)59-44-13-3-4-14-44)64-58(72)51(62-53(39)67)21-23-66-26-31-76-52(38-66)43-34-42-33-40(2)54(68)61-50(20-22-65-24-29-73-30-25-65)57(71)63-49(56(70)60-45-15-5-6-16-45)19-8-10-28-75-47(36-42)37-43/h11-12,17,34-37,39-40,44-45,48-52H,3-10,13-16,18-33,38H2,1-2H3,(H,59,69)(H,60,70)(H,61,68)(H,62,67)(H,63,71)(H,64,72)/t39-,40+,48-,49-,50-,51-,52?/m0/s1
InChIKeyHVTUJXCZMDVIAC-UKPOGPLOSA-N
MW1055.37 g/mol
LogP4.41
Rot. Bonds11

About (7S,10S,13R)-N-cyclopentyl-17-[4-[2-[(7S,10S,13S)-7-(cyclopentylcarbamoyl)-13-methyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]ethyl]morpholin-2-yl]-13-methyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide

(7S,10S,13R)-N-cyclopentyl-17-[4-[2-[(7S,10S,13S)-7-(cyclopentylcarbamoyl)-13-methyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]ethyl]morpholin-2-yl]-13-methyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide (PubChem CID 138550123) has the molecular formula C58H86N8O10 and a molecular weight of 1055.37 g/mol. Its IUPAC name is (7S,10S,13R)-N-cyclopentyl-17-[4-[2-[(7S,10S,13S)-7-(cyclopentylcarbamoyl)-13-methyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]ethyl]morpholin-2-yl]-13-methyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide.

Molecular Properties

Compound Name(7S,10S,13R)-N-cyclopentyl-17-[4-[2-[(7S,10S,13S)-7-(cyclopentylcarbamoyl)-13-methyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]ethyl]morpholin-2-yl]-13-methyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide
PubChem CID138550123
Molecular FormulaC58H86N8O10
Molecular Weight1055.37 g/mol
Exact Mass1054.65
IUPAC Name(7S,10S,13R)-N-cyclopentyl-17-[4-[2-[(7S,10S,13S)-7-(cyclopentylcarbamoyl)-13-methyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]ethyl]morpholin-2-yl]-13-methyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide
SMILESC[C@@H]1Cc2cc(cc(C3CN(CC[C@@H]4NC(=O)[C@@H](C)Cc5cccc(c5)OCCCC[C@@H](C(=O)NC5CCCC5)NC4=O)CCO3)c2)OCCCC[C@@H](C(=O)NC2CCCC2)NC(=O)[C@H](CCN2CCOCC2)NC1=O
InChIInChI=1S/C58H86N8O10/c1-39-32-41-12-11-17-46(35-41)74-27-9-7-18-48(55(69)59-44-13-3-4-14-44)64-58(72)51(62-53(39)67)21-23-66-26-31-76-52(38-66)43-34-42-33-40(2)54(68)61-50(20-22-65-24-29-73-30-25-65)57(71)63-49(56(70)60-45-15-5-6-16-45)19-8-10-28-75-47(36-42)37-43/h11-12,17,34-37,39-40,44-45,48-52H,3-10,13-16,18-33,38H2,1-2H3,(H,59,69)(H,60,70)(H,61,68)(H,62,67)(H,63,71)(H,64,72)/t39-,40+,48-,49-,50-,51-,52?/m0/s1
InChIKeyHVTUJXCZMDVIAC-UKPOGPLOSA-N
XLogP4.41
TPSA218.00 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.37
LogP ≤ 54.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (7S,10S,13R)-N-cyclopentyl-17-[4-[2-[(7S,10S,13S)-7-(cyclopentylcarbamoyl)-13-methyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]ethyl]morpholin-2-yl]-13-methyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide with MolForge

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Related Compounds

(7S,10S,13S)-N-cyclopentyl-10-[2-(morpholin-4-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide
CID 138550331
(7S,10S,13S)-N-cyclopentyl-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
CID 165378370
(7S,10S,13S)-N-cyclopentyl-10-[2-(4-fluorophenyl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
CID 138549961
(7S,10S)-N-cyclopentyl-13,13-dimethyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
CID 138550001
CID 138550092
CID 138550092
(7S,10S,13S)-N-cyclopentyl-13-(dimethylamino)-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
CID 138550558
(7S,10S,13S)-N-cyclopentyl-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(phenoxymethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
CID 138550560
(7S,10S,13S)-N-(cyclopropylmethyl)-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-10-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
CID 165378346
(3S)-1-butyl-3-(cyclohexylmethyl)-9-[2-[3-(4-methylphenoxy)phenyl]ethyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 46226123
(3S)-1-butyl-3-(cyclohexylmethyl)-9-[2-[3-(4-methoxyphenoxy)phenyl]ethyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 46226125
(7S,10S,13S)-N-cyclopentyl-13-(methylamino)-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
CID 168276477
(7S,10S)-N-cyclopentyl-10-(2-morpholin-4-ylethyl)-9,12-dioxospiro[2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13,3'-oxetane]-7-carboxamide
CID 168286458

Frequently Asked Questions

What is the IUPAC name of (7S,10S,13R)-N-cyclopentyl-17-[4-[2-[(7S,10S,13S)-7-(cyclopentylcarbamoyl)-13-methyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]ethyl]morpholin-2-yl]-13-methyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide?
The IUPAC name of (7S,10S,13R)-N-cyclopentyl-17-[4-[2-[(7S,10S,13S)-7-(cyclopentylcarbamoyl)-13-methyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]ethyl]morpholin-2-yl]-13-methyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide (CID 138550123) is (7S,10S,13R)-N-cyclopentyl-17-[4-[2-[(7S,10S,13S)-7-(cyclopentylcarbamoyl)-13-methyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]ethyl]morpholin-2-yl]-13-methyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide.
What is the SMILES notation for (7S,10S,13R)-N-cyclopentyl-17-[4-[2-[(7S,10S,13S)-7-(cyclopentylcarbamoyl)-13-methyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]ethyl]morpholin-2-yl]-13-methyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide?
The canonical SMILES for (7S,10S,13R)-N-cyclopentyl-17-[4-[2-[(7S,10S,13S)-7-(cyclopentylcarbamoyl)-13-methyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]ethyl]morpholin-2-yl]-13-methyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide is C[C@@H]1Cc2cc(cc(C3CN(CC[C@@H]4NC(=O)[C@@H](C)Cc5cccc(c5)OCCCC[C@@H](C(=O)NC5CCCC5)NC4=O)CCO3)c2)OCCCC[C@@H](C(=O)NC2CCCC2)NC(=O)[C@H](CCN2CCOCC2)NC1=O.
What is the InChIKey of (7S,10S,13R)-N-cyclopentyl-17-[4-[2-[(7S,10S,13S)-7-(cyclopentylcarbamoyl)-13-methyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]ethyl]morpholin-2-yl]-13-methyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide?
The InChIKey is HVTUJXCZMDVIAC-UKPOGPLOSA-N. The full InChI is InChI=1S/C58H86N8O10/c1-39-32-41-12-11-17-46(35-41)74-27-9-7-18-48(55(69)59-44-13-3-4-14-44)64-58(72)51(62-53(39)67)21-23-66-26-31-76-52(38-66)43-34-42-33-40(2)54(68)61-50(20-22-65-24-29-73-30-25-65)57(71)63-49(56(70)60-45-15-5-6-16-45)19-8-10-28-75-47(36-42)37-43/h11-12,17,34-37,39-40,44-45,48-52H,3-10,13-16,18-33,38H2,1-2H3,(H,59,69)(H,60,70)(H,61,68)(H,62,67)(H,63,71)(H,64,72)/t39-,40+,48-,49-,50-,51-,52?/m0/s1.
What are the key properties of (7S,10S,13R)-N-cyclopentyl-17-[4-[2-[(7S,10S,13S)-7-(cyclopentylcarbamoyl)-13-methyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]ethyl]morpholin-2-yl]-13-methyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide?
(7S,10S,13R)-N-cyclopentyl-17-[4-[2-[(7S,10S,13S)-7-(cyclopentylcarbamoyl)-13-methyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]ethyl]morpholin-2-yl]-13-methyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide has a molecular weight of 1055.37 g/mol, XLogP of 4.41, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10S,13R)-N-cyclopentyl-17-[4-[2-[(7S,10S,13S)-7-(cyclopentylcarbamoyl)-13-methyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]ethyl]morpholin-2-yl]-13-methyl-10-(2-morpholin-4-ylethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide is sourced from PubChem (CID 138550123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).