(Z)-N-[(2S)-1-[acetyl-[2-[[(2S)-1-[acetyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]octadec-9-enamide

C68H128N14O11 — CID 57414408

IUPAC(Z)-N-[(2S)-1-[acetyl-[2-[[(2S)-1-[acetyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C)CN(CC(=O)N[C@@H](C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(N)=O)C(=O)CCCN)C(=O)CCCN)C(=O)CCCN)C(C)=O)C(C)=O
InChIInChI=1S/C68H128N14O11/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-61(86)73-53(8)40-78(55(10)83)46-62(87)74-54(9)41-79(56(11)84)47-63(88)75-58(38-51(4)5)43-81(67(92)32-28-35-70)49-65(90)77-59(39-52(6)7)44-82(68(93)33-29-36-71)48-64(89)76-57(37-50(2)3)42-80(45-60(72)85)66(91)31-27-34-69/h19-20,50-54,57-59H,12-18,21-49,69-71H2,1-11H3,(H2,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,89)(H,77,90)/b20-19-/t53-,54-,57-,58-,59-/m0/s1
InChIKeyFJEKXAYDBYTBGZ-WXOMXMROSA-N
MW1317.86 g/mol
LogP4.51
Rot. Bonds55

About (Z)-N-[(2S)-1-[acetyl-[2-[[(2S)-1-[acetyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]octadec-9-enamide

(Z)-N-[(2S)-1-[acetyl-[2-[[(2S)-1-[acetyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]octadec-9-enamide (PubChem CID 57414408) has the molecular formula C68H128N14O11 and a molecular weight of 1317.86 g/mol. Its IUPAC name is (Z)-N-[(2S)-1-[acetyl-[2-[[(2S)-1-[acetyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[(2S)-1-[acetyl-[2-[[(2S)-1-[acetyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]octadec-9-enamide
PubChem CID57414408
Molecular FormulaC68H128N14O11
Molecular Weight1317.86 g/mol
Exact Mass1316.99
IUPAC Name(Z)-N-[(2S)-1-[acetyl-[2-[[(2S)-1-[acetyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C)CN(CC(=O)N[C@@H](C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(N)=O)C(=O)CCCN)C(=O)CCCN)C(=O)CCCN)C(C)=O)C(C)=O
InChIInChI=1S/C68H128N14O11/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-61(86)73-53(8)40-78(55(10)83)46-62(87)74-54(9)41-79(56(11)84)47-63(88)75-58(38-51(4)5)43-81(67(92)32-28-35-70)49-65(90)77-59(39-52(6)7)44-82(68(93)33-29-36-71)48-64(89)76-57(37-50(2)3)42-80(45-60(72)85)66(91)31-27-34-69/h19-20,50-54,57-59H,12-18,21-49,69-71H2,1-11H3,(H2,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,89)(H,77,90)/b20-19-/t53-,54-,57-,58-,59-/m0/s1
InChIKeyFJEKXAYDBYTBGZ-WXOMXMROSA-N
XLogP4.51
TPSA368.20 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds55
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001317.86
LogP ≤ 54.51
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (Z)-N-[(2S)-1-[acetyl-[2-[[(2S)-1-[acetyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]octadec-9-enamide with MolForge

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Launch Full Analysis

Related Compounds

Valspodar
CID 5281884
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R)-2-methylhex-4-enoyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 73259
(3R,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E)-3-methylhept-5-en-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 70691873
N-[(2S)-3-cyclohexyl-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxopropan-2-yl]decanamide
CID 122194560
(Z)-N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]octadec-9-enamide
CID 57414271
(Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-1-oxohexan-2-yl]octadec-9-enamide
CID 57414406
(Z)-N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(4-aminobutanoyl)amino]hexan-2-yl]octadec-9-enamide
CID 57414407
(Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[12-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadec-9-enamide
CID 52942322
(E,4S)-N-[(2S)-6-amino-1-[[(E,3S)-6-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-methyl-6-oxohex-4-en-3-yl]amino]-1-oxohexan-2-yl]-6-methyl-4-(octanoylamino)hept-2-enamide
CID 72713293
(3S,6S,9S,12R,15S,18R,21R,24R,30S,33S)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhex-4-enyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 73347185
(3S,6S,9S,12R,15S,18R,21S,24R,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhept-4-enyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 73353257
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhex-4-enoyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 155548466

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2S)-1-[acetyl-[2-[[(2S)-1-[acetyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]octadec-9-enamide?
The IUPAC name of (Z)-N-[(2S)-1-[acetyl-[2-[[(2S)-1-[acetyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]octadec-9-enamide (CID 57414408) is (Z)-N-[(2S)-1-[acetyl-[2-[[(2S)-1-[acetyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[(2S)-1-[acetyl-[2-[[(2S)-1-[acetyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[(2S)-1-[acetyl-[2-[[(2S)-1-[acetyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C)CN(CC(=O)N[C@@H](C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(N)=O)C(=O)CCCN)C(=O)CCCN)C(=O)CCCN)C(C)=O)C(C)=O.
What is the InChIKey of (Z)-N-[(2S)-1-[acetyl-[2-[[(2S)-1-[acetyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]octadec-9-enamide?
The InChIKey is FJEKXAYDBYTBGZ-WXOMXMROSA-N. The full InChI is InChI=1S/C68H128N14O11/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-61(86)73-53(8)40-78(55(10)83)46-62(87)74-54(9)41-79(56(11)84)47-63(88)75-58(38-51(4)5)43-81(67(92)32-28-35-70)49-65(90)77-59(39-52(6)7)44-82(68(93)33-29-36-71)48-64(89)76-57(37-50(2)3)42-80(45-60(72)85)66(91)31-27-34-69/h19-20,50-54,57-59H,12-18,21-49,69-71H2,1-11H3,(H2,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,89)(H,77,90)/b20-19-/t53-,54-,57-,58-,59-/m0/s1.
What are the key properties of (Z)-N-[(2S)-1-[acetyl-[2-[[(2S)-1-[acetyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]octadec-9-enamide?
(Z)-N-[(2S)-1-[acetyl-[2-[[(2S)-1-[acetyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]octadec-9-enamide has a molecular weight of 1317.86 g/mol, XLogP of 4.51, 55 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2S)-1-[acetyl-[2-[[(2S)-1-[acetyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-[2-[[(2S)-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]octadec-9-enamide is sourced from PubChem (CID 57414408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).