ethyl (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoate

C32H55N11O9 — CID 11434119

IUPACethyl (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoate
SMILESCCOC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C32H55N11O9/c1-4-52-32(51)24(11-12-26(35)45)40-27(46)17-37-29(48)22(9-5-7-13-33)41-30(49)23(10-6-8-14-34)42-31(50)25(15-21-16-36-18-38-21)43-28(47)19(2)39-20(3)44/h16,18-19,22-25H,4-15,17,33-34H2,1-3H3,(H2,35,45)(H,36,38)(H,37,48)(H,39,44)(H,40,46)(H,41,49)(H,42,50)(H,43,47)/t19-,22-,23-,24-,25-/m0/s1
InChIKeyWFZKREQUWBZWRE-WIGBTLJFSA-N
MW737.86 g/mol
LogP-3.38
Rot. Bonds26

About ethyl (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoate

ethyl (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoate (PubChem CID 11434119) has the molecular formula C32H55N11O9 and a molecular weight of 737.86 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoate
PubChem CID11434119
Molecular FormulaC32H55N11O9
Molecular Weight737.86 g/mol
Exact Mass737.42
IUPAC Nameethyl (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoate
SMILESCCOC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C32H55N11O9/c1-4-52-32(51)24(11-12-26(35)45)40-27(46)17-37-29(48)22(9-5-7-13-33)41-30(49)23(10-6-8-14-34)42-31(50)25(15-21-16-36-18-38-21)43-28(47)19(2)39-20(3)44/h16,18-19,22-25H,4-15,17,33-34H2,1-3H3,(H2,35,45)(H,36,38)(H,37,48)(H,39,44)(H,40,46)(H,41,49)(H,42,50)(H,43,47)/t19-,22-,23-,24-,25-/m0/s1
InChIKeyWFZKREQUWBZWRE-WIGBTLJFSA-N
XLogP-3.38
TPSA324.71 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.86
LogP ≤ 5-3.38
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

acetic acid;(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-(hexanoylamino)hexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide
CID 146155989
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 102410379
6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
CID 18479731
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-[[2-[[(2S)-1-[(1-amino-1-oxobutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 11802396
6-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
CID 18235138
5-amino-2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18302491
2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18749617
methyl (2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate
CID 71736296
2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18489080
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 10122188
5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18294372
(2S)-N-[(2R)-1-[[(2S)-1-[[(2R)-5-amino-1-[[(3S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dodecanoylamino)pentanediamide
CID 164961317

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoate?
The IUPAC name of ethyl (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoate (CID 11434119) is ethyl (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoate?
The canonical SMILES for ethyl (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoate is CCOC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(C)=O.
What is the InChIKey of ethyl (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoate?
The InChIKey is WFZKREQUWBZWRE-WIGBTLJFSA-N. The full InChI is InChI=1S/C32H55N11O9/c1-4-52-32(51)24(11-12-26(35)45)40-27(46)17-37-29(48)22(9-5-7-13-33)41-30(49)23(10-6-8-14-34)42-31(50)25(15-21-16-36-18-38-21)43-28(47)19(2)39-20(3)44/h16,18-19,22-25H,4-15,17,33-34H2,1-3H3,(H2,35,45)(H,36,38)(H,37,48)(H,39,44)(H,40,46)(H,41,49)(H,42,50)(H,43,47)/t19-,22-,23-,24-,25-/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoate?
ethyl (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoate has a molecular weight of 737.86 g/mol, XLogP of -3.38, 26 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoate is sourced from PubChem (CID 11434119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).