(2R)-N-[(3S,6S,7S,10R,13S,16S,19S)-16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-[[(E)-2-methylbut-2-enoyl]amino]pentanediamide

C48H65N9O13 — CID 155802362

IUPAC(2R)-N-[(3S,6S,7S,10R,13S,16S,19S)-16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-[[(E)-2-methylbut-2-enoyl]amino]pentanediamide
SMILESC/C=C(\C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)N[C@@H](CCC(=O)NCCO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C)C(=O)O[C@H]1C
InChIInChI=1S/C48H65N9O13/c1-6-27(2)41(62)52-33(18-20-38(49)60)42(63)55-40-29(4)70-48(69)28(3)51-44(65)37(26-31-14-16-32(59)17-15-31)56(5)46(67)35(25-30-11-8-7-9-12-30)54-43(64)36-13-10-23-57(36)47(68)34(53-45(40)66)19-21-39(61)50-22-24-58/h6-9,11-12,14-17,28-29,33-37,40,58-59H,10,13,18-26H2,1-5H3,(H2,49,60)(H,50,61)(H,51,65)(H,52,62)(H,53,66)(H,54,64)(H,55,63)/b27-6+/t28-,29+,33-,34+,35+,36+,37+,40+/m1/s1
InChIKeyUQTUSZDBRXRPQR-GMOQTLLWSA-N
MW976.10 g/mol
LogP-1.50
Rot. Bonds16

About (2R)-N-[(3S,6S,7S,10R,13S,16S,19S)-16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-[[(E)-2-methylbut-2-enoyl]amino]pentanediamide

(2R)-N-[(3S,6S,7S,10R,13S,16S,19S)-16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-[[(E)-2-methylbut-2-enoyl]amino]pentanediamide (PubChem CID 155802362) has the molecular formula C48H65N9O13 and a molecular weight of 976.10 g/mol. Its IUPAC name is (2R)-N-[(3S,6S,7S,10R,13S,16S,19S)-16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-[[(E)-2-methylbut-2-enoyl]amino]pentanediamide.

Molecular Properties

Compound Name(2R)-N-[(3S,6S,7S,10R,13S,16S,19S)-16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-[[(E)-2-methylbut-2-enoyl]amino]pentanediamide
PubChem CID155802362
Molecular FormulaC48H65N9O13
Molecular Weight976.10 g/mol
Exact Mass975.47
IUPAC Name(2R)-N-[(3S,6S,7S,10R,13S,16S,19S)-16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-[[(E)-2-methylbut-2-enoyl]amino]pentanediamide
SMILESC/C=C(\C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)N[C@@H](CCC(=O)NCCO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C)C(=O)O[C@H]1C
InChIInChI=1S/C48H65N9O13/c1-6-27(2)41(62)52-33(18-20-38(49)60)42(63)55-40-29(4)70-48(69)28(3)51-44(65)37(26-31-14-16-32(59)17-15-31)56(5)46(67)35(25-30-11-8-7-9-12-30)54-43(64)36-13-10-23-57(36)47(68)34(53-45(40)66)19-21-39(61)50-22-24-58/h6-9,11-12,14-17,28-29,33-37,40,58-59H,10,13,18-26H2,1-5H3,(H2,49,60)(H,50,61)(H,51,65)(H,52,62)(H,53,66)(H,54,64)(H,55,63)/b27-6+/t28-,29+,33-,34+,35+,36+,37+,40+/m1/s1
InChIKeyUQTUSZDBRXRPQR-GMOQTLLWSA-N
XLogP-1.50
TPSA325.07 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.10
LogP ≤ 5-1.50
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R)-N-[(3S,6S,7S,10R,13S,16S,19S)-16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-[[(E)-2-methylbut-2-enoyl]amino]pentanediamide with MolForge

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Related Compounds

N-[16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(2-methylbut-2-enoylamino)pentanediamide
CID 162815613
(2S)-N-[(2S,5R,8S,11S,12S,15S,18R,21R)-2-benzyl-15-[3-(2-hydroxyethylamino)-3-oxopropyl]-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,8,11-trimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(E)-2-methylbut-2-enoyl]amino]pentanediamide
CID 162815616
(E)-N-[2-[[(2S,5S,8S,11R,12S,15R,18S,21R)-15-[3-(5-acetamidopentylamino)-3-oxopropyl]-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,8,11-trimethyl-3,6,9,13,16-pentaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]-2-methylbut-2-enamide
CID 163110585
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
N-[(3R,6S,9R,15S,18R,21S,24S,25R,28S)-21-benzyl-3-[(4-hydroxyphenyl)methyl]-4,25-dimethyl-6,18-bis(2-methylpropyl)-2,5,8,14,17,20,23,27-octaoxo-15-propan-2-yl-26-oxa-1,4,7,13,16,19,22-heptazatricyclo[26.3.0.09,13]hentriacontan-24-yl]acetamide
CID 162882378
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]acetamide
CID 162815573
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-[(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
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
(2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
CID 46896925
3-[(9Z)-3-benzyl-9-ethylidene-15-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid
CID 152772144
(2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanediamide
CID 162855539

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S,6S,7S,10R,13S,16S,19S)-16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-[[(E)-2-methylbut-2-enoyl]amino]pentanediamide?
The IUPAC name of (2R)-N-[(3S,6S,7S,10R,13S,16S,19S)-16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-[[(E)-2-methylbut-2-enoyl]amino]pentanediamide (CID 155802362) is (2R)-N-[(3S,6S,7S,10R,13S,16S,19S)-16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-[[(E)-2-methylbut-2-enoyl]amino]pentanediamide.
What is the SMILES notation for (2R)-N-[(3S,6S,7S,10R,13S,16S,19S)-16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-[[(E)-2-methylbut-2-enoyl]amino]pentanediamide?
The canonical SMILES for (2R)-N-[(3S,6S,7S,10R,13S,16S,19S)-16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-[[(E)-2-methylbut-2-enoyl]amino]pentanediamide is C/C=C(\C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)N[C@@H](CCC(=O)NCCO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C)C(=O)O[C@H]1C.
What is the InChIKey of (2R)-N-[(3S,6S,7S,10R,13S,16S,19S)-16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-[[(E)-2-methylbut-2-enoyl]amino]pentanediamide?
The InChIKey is UQTUSZDBRXRPQR-GMOQTLLWSA-N. The full InChI is InChI=1S/C48H65N9O13/c1-6-27(2)41(62)52-33(18-20-38(49)60)42(63)55-40-29(4)70-48(69)28(3)51-44(65)37(26-31-14-16-32(59)17-15-31)56(5)46(67)35(25-30-11-8-7-9-12-30)54-43(64)36-13-10-23-57(36)47(68)34(53-45(40)66)19-21-39(61)50-22-24-58/h6-9,11-12,14-17,28-29,33-37,40,58-59H,10,13,18-26H2,1-5H3,(H2,49,60)(H,50,61)(H,51,65)(H,52,62)(H,53,66)(H,54,64)(H,55,63)/b27-6+/t28-,29+,33-,34+,35+,36+,37+,40+/m1/s1.
What are the key properties of (2R)-N-[(3S,6S,7S,10R,13S,16S,19S)-16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-[[(E)-2-methylbut-2-enoyl]amino]pentanediamide?
(2R)-N-[(3S,6S,7S,10R,13S,16S,19S)-16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-[[(E)-2-methylbut-2-enoyl]amino]pentanediamide has a molecular weight of 976.10 g/mol, XLogP of -1.50, 16 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S,6S,7S,10R,13S,16S,19S)-16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-[[(E)-2-methylbut-2-enoyl]amino]pentanediamide is sourced from PubChem (CID 155802362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).