N-[1-[[10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide

C53H83N7O14 — CID 23554263

IUPACN-[1-[[10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide
SMILESCOc1ccc(CC2C(=O)OC(C)C(NC(=O)C(CC(C)C)N(C)C(=O)C3CCCN3C(=O)C(C)O)C(=O)NC(C(C)C)C(O)CC(=O)OC(C(C)C)C(=O)NC(CC(C)C)C(=O)N3CCCC3C(=O)N2C)cc1
InChIInChI=1S/C53H83N7O14/c1-28(2)24-36-50(68)60-23-15-17-38(60)52(70)58(12)40(26-34-18-20-35(72-13)21-19-34)53(71)73-33(10)44(47(65)55-43(30(5)6)41(62)27-42(63)74-45(31(7)8)48(66)54-36)56-46(64)39(25-29(3)4)57(11)51(69)37-16-14-22-59(37)49(67)32(9)61/h18-21,28-33,36-41,43-45,61-62H,14-17,22-27H2,1-13H3,(H,54,66)(H,55,65)(H,56,64)
InChIKeyVFCVQRSICIMDEG-UHFFFAOYSA-N
MW1042.28 g/mol
LogP1.72
Rot. Bonds14

About N-[1-[[10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide

N-[1-[[10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 23554263) has the molecular formula C53H83N7O14 and a molecular weight of 1042.28 g/mol. Its IUPAC name is N-[1-[[10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide
PubChem CID23554263
Molecular FormulaC53H83N7O14
Molecular Weight1042.28 g/mol
Exact Mass1041.60
IUPAC NameN-[1-[[10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide
SMILESCOc1ccc(CC2C(=O)OC(C)C(NC(=O)C(CC(C)C)N(C)C(=O)C3CCCN3C(=O)C(C)O)C(=O)NC(C(C)C)C(O)CC(=O)OC(C(C)C)C(=O)NC(CC(C)C)C(=O)N3CCCC3C(=O)N2C)cc1
InChIInChI=1S/C53H83N7O14/c1-28(2)24-36-50(68)60-23-15-17-38(60)52(70)58(12)40(26-34-18-20-35(72-13)21-19-34)53(71)73-33(10)44(47(65)55-43(30(5)6)41(62)27-42(63)74-45(31(7)8)48(66)54-36)56-46(64)39(25-29(3)4)57(11)51(69)37-16-14-22-59(37)49(67)32(9)61/h18-21,28-33,36-41,43-45,61-62H,14-17,22-27H2,1-13H3,(H,54,66)(H,55,65)(H,56,64)
InChIKeyVFCVQRSICIMDEG-UHFFFAOYSA-N
XLogP1.72
TPSA270.83 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001042.28
LogP ≤ 51.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze N-[1-[[10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2R)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 59211783
(2R)-N-[(2R)-1-[[(3R,6S,8R,12R,13S,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 135756301
(2S)-N-[(2R)-1-[[(3R,6S,7Z,8R,12R,13S,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-7-hydroxyimino-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 135746390
(2S)-N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-8-butan-2-yl-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 10534274
N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,12,17,21-tetramethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide
CID 163114444
(2S,4R)-N-[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 135746303
(2S)-N-[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide
CID 135756323
[(2R)-1-[(2S)-2-[[(2S)-1-[[(3S,16R,17R,20S,23S)-13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] 5-oxopyrrolidine-2-carboxylate
CID 15978452
(2S)-N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2R)-2-hydroxypropanoyl]-N-methyl-2,5-dihydropyrrole-2-carboxamide
CID 10463926
(2S)-N-[(2R)-1-[[(3S,6S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 59680816
[(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16R,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S,4S)-4-amino-2,5-dimethyl-3-oxohexanoate
CID 135665840
(2S)-N-[(2R)-1-[[(3S,6S,10S,11S,14R,15S,18S,21S)-3-(4-aminobutyl)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide
CID 59033198

Frequently Asked Questions

What is the IUPAC name of N-[1-[[10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of N-[1-[[10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide (CID 23554263) is N-[1-[[10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-[[10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-[[10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide is COc1ccc(CC2C(=O)OC(C)C(NC(=O)C(CC(C)C)N(C)C(=O)C3CCCN3C(=O)C(C)O)C(=O)NC(C(C)C)C(O)CC(=O)OC(C(C)C)C(=O)NC(CC(C)C)C(=O)N3CCCC3C(=O)N2C)cc1.
What is the InChIKey of N-[1-[[10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide?
The InChIKey is VFCVQRSICIMDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H83N7O14/c1-28(2)24-36-50(68)60-23-15-17-38(60)52(70)58(12)40(26-34-18-20-35(72-13)21-19-34)53(71)73-33(10)44(47(65)55-43(30(5)6)41(62)27-42(63)74-45(31(7)8)48(66)54-36)56-46(64)39(25-29(3)4)57(11)51(69)37-16-14-22-59(37)49(67)32(9)61/h18-21,28-33,36-41,43-45,61-62H,14-17,22-27H2,1-13H3,(H,54,66)(H,55,65)(H,56,64).
What are the key properties of N-[1-[[10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide?
N-[1-[[10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 1042.28 g/mol, XLogP of 1.72, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 23554263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).