(4S,7S,15S)-4-benzyl-5,7-dimethyl-6,9,12,17-tetraoxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]spiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide

C44H56N6O6 — CID 133075651

IUPAC(4S,7S,15S)-4-benzyl-5,7-dimethyl-6,9,12,17-tetraoxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]spiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide
SMILESC[C@@H]1NC(=O)C2(CCCC2)NC(=O)CC[C@@H](C(=O)NCc2ccccc2CN2CCCCC2)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C44H56N6O6/c1-31-42(54)49(2)35(27-32-15-5-3-6-16-32)30-56-38-20-10-9-19-36(38)40(52)47-37(21-22-39(51)48-44(43(55)46-31)23-11-12-24-44)41(53)45-28-33-17-7-8-18-34(33)29-50-25-13-4-14-26-50/h3,5-10,15-20,31,35,37H,4,11-14,21-30H2,1-2H3,(H,45,53)(H,46,55)(H,47,52)(H,48,51)/t31-,35-,37-/m0/s1
InChIKeyDCPLWBILFCPFID-YJKSHLCKSA-N
MW764.97 g/mol
LogP4.26
Rot. Bonds7

About (4S,7S,15S)-4-benzyl-5,7-dimethyl-6,9,12,17-tetraoxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]spiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide

(4S,7S,15S)-4-benzyl-5,7-dimethyl-6,9,12,17-tetraoxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]spiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide (PubChem CID 133075651) has the molecular formula C44H56N6O6 and a molecular weight of 764.97 g/mol. Its IUPAC name is (4S,7S,15S)-4-benzyl-5,7-dimethyl-6,9,12,17-tetraoxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]spiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide.

Molecular Properties

Compound Name(4S,7S,15S)-4-benzyl-5,7-dimethyl-6,9,12,17-tetraoxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]spiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide
PubChem CID133075651
Molecular FormulaC44H56N6O6
Molecular Weight764.97 g/mol
Exact Mass764.43
IUPAC Name(4S,7S,15S)-4-benzyl-5,7-dimethyl-6,9,12,17-tetraoxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]spiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide
SMILESC[C@@H]1NC(=O)C2(CCCC2)NC(=O)CC[C@@H](C(=O)NCc2ccccc2CN2CCCCC2)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C44H56N6O6/c1-31-42(54)49(2)35(27-32-15-5-3-6-16-32)30-56-38-20-10-9-19-36(38)40(52)47-37(21-22-39(51)48-44(43(55)46-31)23-11-12-24-44)41(53)45-28-33-17-7-8-18-34(33)29-50-25-13-4-14-26-50/h3,5-10,15-20,31,35,37H,4,11-14,21-30H2,1-2H3,(H,45,53)(H,46,55)(H,47,52)(H,48,51)/t31-,35-,37-/m0/s1
InChIKeyDCPLWBILFCPFID-YJKSHLCKSA-N
XLogP4.26
TPSA149.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500764.97
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4S,7S,15S)-4-benzyl-5,7-dimethyl-6,9,12,17-tetraoxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]spiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide with MolForge

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Related Compounds

(4S,7S,15S)-4-benzyl-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-5,7-dimethyl-6,9,12,17-tetraoxospiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide
CID 133075092
(4S,7S,17S)-4-benzyl-5,7,13-trimethyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14,19-tetraoxo-2-oxa-5,8,13,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxamide
CID 133075132
(4S,12S)-4-benzyl-5-methyl-6,9,14-trioxo-N-(4-pyrrolidin-1-ylbutyl)spiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopropane]-12-carboxamide
CID 133076705
(4S,7S,15S)-4-benzyl-15-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-5,7-dimethylspiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-6,9,12,17-tetrone
CID 133077247
(4S,12S)-6,9,14-trioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide
CID 133074884
(4S,7R,14S)-4-methyl-N-(2-morpholin-4-ylethyl)-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclopentane]-14-carboxamide
CID 133076708
(11S,16S)-N,11-dibenzyl-9-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
CID 155998874
(4R,7S,12S)-4-benzyl-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 133076363
(4R,12S)-N-[4-(dimethylamino)butyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide
CID 133076726
(4R,7S,12S)-4,7-dibenzyl-12-(4-ethylpiperazine-1-carbonyl)-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
CID 133074362
(4S,12S)-4-benzyl-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-5-methyl-6,9,14-trioxospiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopropane]-12-carboxamide
CID 133076795
(7S,12S)-7-benzyl-5-butyl-N-[(2-chlorophenyl)methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 155999034

Frequently Asked Questions

What is the IUPAC name of (4S,7S,15S)-4-benzyl-5,7-dimethyl-6,9,12,17-tetraoxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]spiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide?
The IUPAC name of (4S,7S,15S)-4-benzyl-5,7-dimethyl-6,9,12,17-tetraoxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]spiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide (CID 133075651) is (4S,7S,15S)-4-benzyl-5,7-dimethyl-6,9,12,17-tetraoxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]spiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide.
What is the SMILES notation for (4S,7S,15S)-4-benzyl-5,7-dimethyl-6,9,12,17-tetraoxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]spiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide?
The canonical SMILES for (4S,7S,15S)-4-benzyl-5,7-dimethyl-6,9,12,17-tetraoxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]spiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide is C[C@@H]1NC(=O)C2(CCCC2)NC(=O)CC[C@@H](C(=O)NCc2ccccc2CN2CCCCC2)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)N(C)C1=O.
What is the InChIKey of (4S,7S,15S)-4-benzyl-5,7-dimethyl-6,9,12,17-tetraoxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]spiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide?
The InChIKey is DCPLWBILFCPFID-YJKSHLCKSA-N. The full InChI is InChI=1S/C44H56N6O6/c1-31-42(54)49(2)35(27-32-15-5-3-6-16-32)30-56-38-20-10-9-19-36(38)40(52)47-37(21-22-39(51)48-44(43(55)46-31)23-11-12-24-44)41(53)45-28-33-17-7-8-18-34(33)29-50-25-13-4-14-26-50/h3,5-10,15-20,31,35,37H,4,11-14,21-30H2,1-2H3,(H,45,53)(H,46,55)(H,47,52)(H,48,51)/t31-,35-,37-/m0/s1.
What are the key properties of (4S,7S,15S)-4-benzyl-5,7-dimethyl-6,9,12,17-tetraoxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]spiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide?
(4S,7S,15S)-4-benzyl-5,7-dimethyl-6,9,12,17-tetraoxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]spiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide has a molecular weight of 764.97 g/mol, XLogP of 4.26, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,15S)-4-benzyl-5,7-dimethyl-6,9,12,17-tetraoxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]spiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide is sourced from PubChem (CID 133075651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).