(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

C42H54N6O7 — CID 133075132

IUPAC(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
SMILESC[C@@H]1NC(=O)CCCN(C)C(=O)CC[C@@H](C(=O)NCc2ccccc2CN2CCOCC2)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C42H54N6O7/c1-30-42(53)47(3)34(26-31-12-5-4-6-13-31)29-55-37-17-10-9-16-35(37)40(51)45-36(19-20-39(50)46(2)21-11-18-38(49)44-30)41(52)43-27-32-14-7-8-15-33(32)28-48-22-24-54-25-23-48/h4-10,12-17,30,34,36H,11,18-29H2,1-3H3,(H,43,52)(H,44,49)(H,45,51)/t30-,34-,36-/m0/s1
InChIKeyGNSBDOATEGHKCB-BDVXFIEHSA-N
MW754.93 g/mol
LogP2.92
Rot. Bonds7

About (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

(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 (PubChem CID 133075132) has the molecular formula C42H54N6O7 and a molecular weight of 754.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133075132
Molecular FormulaC42H54N6O7
Molecular Weight754.93 g/mol
Exact Mass754.41
IUPAC Name(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
SMILESC[C@@H]1NC(=O)CCCN(C)C(=O)CC[C@@H](C(=O)NCc2ccccc2CN2CCOCC2)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C42H54N6O7/c1-30-42(53)47(3)34(26-31-12-5-4-6-13-31)29-55-37-17-10-9-16-35(37)40(51)45-36(19-20-39(50)46(2)21-11-18-38(49)44-30)41(52)43-27-32-14-7-8-15-33(32)28-48-22-24-54-25-23-48/h4-10,12-17,30,34,36H,11,18-29H2,1-3H3,(H,43,52)(H,44,49)(H,45,51)/t30-,34-,36-/m0/s1
InChIKeyGNSBDOATEGHKCB-BDVXFIEHSA-N
XLogP2.92
TPSA149.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.93
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(4S,10S,15S)-8-methyl-4-(2-methylpropyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,12,17-tetraoxo-10-phenyl-2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133074177
(19S,24S)-19-benzyl-9-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,21,26-tetraoxo-2,17-dioxa-6,9,20,25-tetrazatricyclo[25.4.0.011,16]hentriaconta-1(31),11,13,15,27,29-hexaene-24-carboxamide
CID 133077218
(4R,12S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-5,8-dimethyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074520
(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
(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
(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
(7R,12S)-5-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14-trioxo-7-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133079949
(4R,12S)-4-benzyl-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,8-dimethyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
CID 133074382
(7S,12S)-7,8-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133080253
(4R,12S)-4-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-5,8-dimethyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133078821
(4S,7R,10S,14S)-10-benzyl-4,11-dimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133080287

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1NC(=O)CCCN(C)C(=O)CC[C@@H](C(=O)NCc2ccccc2CN2CCOCC2)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)N(C)C1=O.
What is the InChIKey of (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?
The InChIKey is GNSBDOATEGHKCB-BDVXFIEHSA-N. The full InChI is InChI=1S/C42H54N6O7/c1-30-42(53)47(3)34(26-31-12-5-4-6-13-31)29-55-37-17-10-9-16-35(37)40(51)45-36(19-20-39(50)46(2)21-11-18-38(49)44-30)41(52)43-27-32-14-7-8-15-33(32)28-48-22-24-54-25-23-48/h4-10,12-17,30,34,36H,11,18-29H2,1-3H3,(H,43,52)(H,44,49)(H,45,51)/t30-,34-,36-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 754.93 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133075132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).