(2S)-N-[(2S,5S,8S,12S,15S,18S)-2,8-di(butan-2-yl)-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]docos-20-en-12-yl]-2-(2-methylbutanoylamino)pentanediamide

C47H72N8O11 — CID 126747610

IUPAC(2S)-N-[(2S,5S,8S,12S,15S,18S)-2,8-di(butan-2-yl)-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]docos-20-en-12-yl]-2-(2-methylbutanoylamino)pentanediamide
SMILESCCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC=CN(C2=O)[C@@H](C(C)CC)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)CC)C(=O)OC1C
InChIInChI=1S/C47H72N8O11/c1-11-26(6)37-47(65)66-29(9)38(53-41(59)32(20-21-36(48)57)49-40(58)28(8)13-3)44(62)51-34(23-25(4)5)42(60)50-33-15-14-22-55(45(33)63)39(27(7)12-2)46(64)54(10)35(43(61)52-37)24-30-16-18-31(56)19-17-30/h14,16-19,22,25-29,32-35,37-39,56H,11-13,15,20-21,23-24H2,1-10H3,(H2,48,57)(H,49,58)(H,50,60)(H,51,62)(H,52,61)(H,53,59)/t26?,27?,28?,29?,32-,33-,34-,35-,37-,38-,39-/m0/s1
InChIKeyVSXHNJAKMKCHSV-QMHMIGRQSA-N
MW925.14 g/mol
LogP1.70
Rot. Bonds16

About (2S)-N-[(2S,5S,8S,12S,15S,18S)-2,8-di(butan-2-yl)-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]docos-20-en-12-yl]-2-(2-methylbutanoylamino)pentanediamide

(2S)-N-[(2S,5S,8S,12S,15S,18S)-2,8-di(butan-2-yl)-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]docos-20-en-12-yl]-2-(2-methylbutanoylamino)pentanediamide (PubChem CID 126747610) has the molecular formula C47H72N8O11 and a molecular weight of 925.14 g/mol. Its IUPAC name is (2S)-N-[(2S,5S,8S,12S,15S,18S)-2,8-di(butan-2-yl)-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]docos-20-en-12-yl]-2-(2-methylbutanoylamino)pentanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S,5S,8S,12S,15S,18S)-2,8-di(butan-2-yl)-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]docos-20-en-12-yl]-2-(2-methylbutanoylamino)pentanediamide
PubChem CID126747610
Molecular FormulaC47H72N8O11
Molecular Weight925.14 g/mol
Exact Mass924.53
IUPAC Name(2S)-N-[(2S,5S,8S,12S,15S,18S)-2,8-di(butan-2-yl)-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]docos-20-en-12-yl]-2-(2-methylbutanoylamino)pentanediamide
SMILESCCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC=CN(C2=O)[C@@H](C(C)CC)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)CC)C(=O)OC1C
InChIInChI=1S/C47H72N8O11/c1-11-26(6)37-47(65)66-29(9)38(53-41(59)32(20-21-36(48)57)49-40(58)28(8)13-3)44(62)51-34(23-25(4)5)42(60)50-33-15-14-22-55(45(33)63)39(27(7)12-2)46(64)54(10)35(43(61)52-37)24-30-16-18-31(56)19-17-30/h14,16-19,22,25-29,32-35,37-39,56H,11-13,15,20-21,23-24H2,1-10H3,(H2,48,57)(H,49,58)(H,50,60)(H,51,62)(H,52,61)(H,53,59)/t26?,27?,28?,29?,32-,33-,34-,35-,37-,38-,39-/m0/s1
InChIKeyVSXHNJAKMKCHSV-QMHMIGRQSA-N
XLogP1.70
TPSA275.74 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.14
LogP ≤ 51.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (2S)-N-[(2S,5S,8S,12S,15S,18S)-2,8-di(butan-2-yl)-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]docos-20-en-12-yl]-2-(2-methylbutanoylamino)pentanediamide with MolForge

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Related Compounds

(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
(2S)-N-[(2S,5S,8S,11R,12R,15S,21S)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide
CID 89488887
(2S)-N-[(3S,15S,18S)-3,9-di(butan-2-yl)-10-ethenyl-6-[(4-hydroxyphenyl)methyl]-7,19-dimethyl-12-methylidene-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(2-methylbutanoylamino)pentanediamide
CID 89205186
N-[8-butan-2-yl-21-hydroxy-2-(1-hydroxyethyl)-5-[(4-methoxyphenyl)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]-2-[[2-(2,3-dihydroxypropanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]pentanediamide
CID 74021776
(2S)-N-[(11S,15S,18S,21R)-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-5-[(4-methoxyphenyl)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]-2-[[(2R)-2-[[(2S)-2,3-dihydroxypropanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]pentanediamide
CID 165365953
(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
N-[15-(3-amino-3-oxopropyl)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-hydroxy-3-(4-hydroxyphenyl)propanamide
CID 85099040
(2S)-N-[(2S,5S,8S,11R,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide
CID 163047282
(2R)-N-[(3S,6S,9S,12S,15S,18S,19R)-3,9-bis[(2S)-butan-2-yl]-7,19-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-(3-oxopropyl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(3-methyl-2-oxobutyl)-N'-tritylpentanediamide;(2R)-N-[(3S,6S,7R,10S,13S,16S,19S)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-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]-2-(2-methylpropanoylamino)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S)-2,8-bis[(2S)-butan-2-yl]-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]docos-20-en-12-yl]-2-(2-methylpropanoylamino)pentanediamide
CID 160755368
(2S)-N-[(2S,11R,15S,18S,21R)-5-benzyl-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
CID 177477604
(2R)-N-[(2S,5S,8S,11R,12S,15S,18R,21R)-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-tetrazabicyclo[16.3.1]docosan-12-yl]-2-(3-methyl-2-oxobutyl)pentanediamide
CID 148611665
(2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-(cyclohexa-2,4-dien-1-ylmethyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
CID 89117578

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,5S,8S,12S,15S,18S)-2,8-di(butan-2-yl)-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]docos-20-en-12-yl]-2-(2-methylbutanoylamino)pentanediamide?
The IUPAC name of (2S)-N-[(2S,5S,8S,12S,15S,18S)-2,8-di(butan-2-yl)-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]docos-20-en-12-yl]-2-(2-methylbutanoylamino)pentanediamide (CID 126747610) is (2S)-N-[(2S,5S,8S,12S,15S,18S)-2,8-di(butan-2-yl)-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]docos-20-en-12-yl]-2-(2-methylbutanoylamino)pentanediamide.
What is the SMILES notation for (2S)-N-[(2S,5S,8S,12S,15S,18S)-2,8-di(butan-2-yl)-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]docos-20-en-12-yl]-2-(2-methylbutanoylamino)pentanediamide?
The canonical SMILES for (2S)-N-[(2S,5S,8S,12S,15S,18S)-2,8-di(butan-2-yl)-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]docos-20-en-12-yl]-2-(2-methylbutanoylamino)pentanediamide is CCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC=CN(C2=O)[C@@H](C(C)CC)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)CC)C(=O)OC1C.
What is the InChIKey of (2S)-N-[(2S,5S,8S,12S,15S,18S)-2,8-di(butan-2-yl)-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]docos-20-en-12-yl]-2-(2-methylbutanoylamino)pentanediamide?
The InChIKey is VSXHNJAKMKCHSV-QMHMIGRQSA-N. The full InChI is InChI=1S/C47H72N8O11/c1-11-26(6)37-47(65)66-29(9)38(53-41(59)32(20-21-36(48)57)49-40(58)28(8)13-3)44(62)51-34(23-25(4)5)42(60)50-33-15-14-22-55(45(33)63)39(27(7)12-2)46(64)54(10)35(43(61)52-37)24-30-16-18-31(56)19-17-30/h14,16-19,22,25-29,32-35,37-39,56H,11-13,15,20-21,23-24H2,1-10H3,(H2,48,57)(H,49,58)(H,50,60)(H,51,62)(H,52,61)(H,53,59)/t26?,27?,28?,29?,32-,33-,34-,35-,37-,38-,39-/m0/s1.
What are the key properties of (2S)-N-[(2S,5S,8S,12S,15S,18S)-2,8-di(butan-2-yl)-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]docos-20-en-12-yl]-2-(2-methylbutanoylamino)pentanediamide?
(2S)-N-[(2S,5S,8S,12S,15S,18S)-2,8-di(butan-2-yl)-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]docos-20-en-12-yl]-2-(2-methylbutanoylamino)pentanediamide has a molecular weight of 925.14 g/mol, XLogP of 1.70, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,5S,8S,12S,15S,18S)-2,8-di(butan-2-yl)-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]docos-20-en-12-yl]-2-(2-methylbutanoylamino)pentanediamide is sourced from PubChem (CID 126747610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).