N-[(2S)-1-[[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide

C45H71N7O9 — CID 71619735

IUPACN-[(2S)-1-[[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide
SMILESCC(C)CCCC(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)C(C)C
InChIInChI=1S/C45H71N7O9/c1-24(2)17-15-21-33(53)47-34(25(3)4)40(55)51-38-29(11)61-45(60)37(28(9)10)50-42(57)36(27(7)8)49-41(56)35(26(5)6)48-39(54)32-20-16-22-52(32)44(59)31(46-43(38)58)23-30-18-13-12-14-19-30/h12-14,18-19,24-29,31-32,34-38H,15-17,20-23H2,1-11H3,(H,46,58)(H,47,53)(H,48,54)(H,49,56)(H,50,57)(H,51,55)/t29-,31-,32+,34+,35+,36+,37+,38+/m1/s1
InChIKeyZPLMPVSJVKUFNB-BEGJXHBLSA-N
MW854.10 g/mol
LogP2.52
Rot. Bonds13

About N-[(2S)-1-[[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide

N-[(2S)-1-[[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide (PubChem CID 71619735) has the molecular formula C45H71N7O9 and a molecular weight of 854.10 g/mol. Its IUPAC name is N-[(2S)-1-[[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide
PubChem CID71619735
Molecular FormulaC45H71N7O9
Molecular Weight854.10 g/mol
Exact Mass853.53
IUPAC NameN-[(2S)-1-[[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide
SMILESCC(C)CCCC(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)C(C)C
InChIInChI=1S/C45H71N7O9/c1-24(2)17-15-21-33(53)47-34(25(3)4)40(55)51-38-29(11)61-45(60)37(28(9)10)50-42(57)36(27(7)8)49-41(56)35(26(5)6)48-39(54)32-20-16-22-52(32)44(59)31(46-43(38)58)23-30-18-13-12-14-19-30/h12-14,18-19,24-29,31-32,34-38H,15-17,20-23H2,1-11H3,(H,46,58)(H,47,53)(H,48,54)(H,49,56)(H,50,57)(H,51,55)/t29-,31-,32+,34+,35+,36+,37+,38+/m1/s1
InChIKeyZPLMPVSJVKUFNB-BEGJXHBLSA-N
XLogP2.52
TPSA221.21 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.10
LogP ≤ 52.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze N-[(2S)-1-[[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[[3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide
CID 78136473
N-[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide
CID 25033997
N-[(3S,9R,12S,13R,16S,19S,22S)-19-benzyl-9-[(2S)-butan-2-yl]-13-methyl-2,8,11,15,18,21-hexaoxo-16-propan-2-yl-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide
CID 11028873
(2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6,6,19-trimethyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 25033639
N-[(3S,9S,12S,15S,18S,19S,22S,25S,28S)-15,25-dibenzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12-(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]-3-methylbutanamide
CID 139590182
(2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15S,18S,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 162819078
(2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(3S,9S,12R,15R,18R)-9-benzyl-15-butan-2-yl-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 91229759
(2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6E,9S,12S,15R,18S,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 163210298
(2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2R,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 44587123
(3S,6S,9S,12S)-3-benzyl-9-methyl-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 102296404
N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]butanamide
CID 162815572
(4R)-5-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[(2R)-2-[[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(5-methylhexanoylamino)-5-oxopentanoic acid
CID 25034001

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide?
The IUPAC name of N-[(2S)-1-[[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide (CID 71619735) is N-[(2S)-1-[[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide.
What is the SMILES notation for N-[(2S)-1-[[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide?
The canonical SMILES for N-[(2S)-1-[[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide is CC(C)CCCC(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)C(C)C.
What is the InChIKey of N-[(2S)-1-[[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide?
The InChIKey is ZPLMPVSJVKUFNB-BEGJXHBLSA-N. The full InChI is InChI=1S/C45H71N7O9/c1-24(2)17-15-21-33(53)47-34(25(3)4)40(55)51-38-29(11)61-45(60)37(28(9)10)50-42(57)36(27(7)8)49-41(56)35(26(5)6)48-39(54)32-20-16-22-52(32)44(59)31(46-43(38)58)23-30-18-13-12-14-19-30/h12-14,18-19,24-29,31-32,34-38H,15-17,20-23H2,1-11H3,(H,46,58)(H,47,53)(H,48,54)(H,49,56)(H,50,57)(H,51,55)/t29-,31-,32+,34+,35+,36+,37+,38+/m1/s1.
What are the key properties of N-[(2S)-1-[[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide?
N-[(2S)-1-[[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide has a molecular weight of 854.10 g/mol, XLogP of 2.52, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylhexanamide is sourced from PubChem (CID 71619735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).