(2S)-6-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid

C83H127N19O21S2 — CID 134827604

IUPAC(2S)-6-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(N)=O)C(=O)NC(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O)C(C)C
InChIInChI=1S/C83H127N19O21S2/c1-9-47(4)68(82(121)100-67(46(2)3)81(120)96-54(29-19-21-37-84)72(111)94-58(36-40-125-8)76(115)102-69(49(6)103)80(119)89-45-65(106)91-59(83(122)123)30-20-22-38-85)101-75(114)57(35-39-124-7)95-73(112)56(32-34-66(107)108)92-70(109)48(5)90-77(116)60(41-50-23-13-10-14-24-50)98-74(113)55(31-33-63(87)104)93-78(117)62(43-52-27-17-12-18-28-52)99-79(118)61(42-51-25-15-11-16-26-51)97-71(110)53(86)44-64(88)105/h10-18,23-28,46-49,53-62,67-69,103H,9,19-22,29-45,84-86H2,1-8H3,(H2,87,104)(H2,88,105)(H,89,119)(H,90,116)(H,91,106)(H,92,109)(H,93,117)(H,94,111)(H,95,112)(H,96,120)(H,97,110)(H,98,113)(H,99,118)(H,100,121)(H,101,114)(H,102,115)(H,107,108)(H,122,123)/t47-,48-,49+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,67?,68-,69-/m0/s1
InChIKeyDTBHMRNXRSPPRC-VDKRIMKISA-N
MW1791.17 g/mol
LogP-3.58
Rot. Bonds61

About (2S)-6-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid

(2S)-6-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid (PubChem CID 134827604) has the molecular formula C83H127N19O21S2 and a molecular weight of 1791.17 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid
PubChem CID134827604
Molecular FormulaC83H127N19O21S2
Molecular Weight1791.17 g/mol
Exact Mass1789.89
IUPAC Name(2S)-6-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(N)=O)C(=O)NC(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O)C(C)C
InChIInChI=1S/C83H127N19O21S2/c1-9-47(4)68(82(121)100-67(46(2)3)81(120)96-54(29-19-21-37-84)72(111)94-58(36-40-125-8)76(115)102-69(49(6)103)80(119)89-45-65(106)91-59(83(122)123)30-20-22-38-85)101-75(114)57(35-39-124-7)95-73(112)56(32-34-66(107)108)92-70(109)48(5)90-77(116)60(41-50-23-13-10-14-24-50)98-74(113)55(31-33-63(87)104)93-78(117)62(43-52-27-17-12-18-28-52)99-79(118)61(42-51-25-15-11-16-26-51)97-71(110)53(86)44-64(88)105/h10-18,23-28,46-49,53-62,67-69,103H,9,19-22,29-45,84-86H2,1-8H3,(H2,87,104)(H2,88,105)(H,89,119)(H,90,116)(H,91,106)(H,92,109)(H,93,117)(H,94,111)(H,95,112)(H,96,120)(H,97,110)(H,98,113)(H,99,118)(H,100,121)(H,101,114)(H,102,115)(H,107,108)(H,122,123)/t47-,48-,49+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,67?,68-,69-/m0/s1
InChIKeyDTBHMRNXRSPPRC-VDKRIMKISA-N
XLogP-3.58
TPSA666.47 Ų
H-Bond Donors22
H-Bond Acceptors24
Rotatable Bonds61
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001791.17
LogP ≤ 5-3.58
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid with MolForge

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Related Compounds

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Neuropeptide S
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CID 44361543
N-{(2s,3s)-3-[(Tert-Butoxycarbonyl)amino]-2-Hydroxy-4-Phenylbutyl}-L-Phenylalanyl-L-Alpha-Glutamyl-L-Phenylalaninamide
CID 445704
N-{(2r,3s)-3-[(Tert-Butoxycarbonyl)amino]-2-Hydroxy-4-Phenylbutyl}-L-Phenylalanyl-L-Alpha-Glutamyl-L-Phenylalaninamide
CID 468049
FV-Aib-TDVGPFAF
CID 44406785
FV-Hyp-TDVGPFAF
CID 73348632
Nrf2 peptide [PMID: 23647822]
CID 73355065

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid (CID 134827604) is (2S)-6-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(N)=O)C(=O)NC(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O)C(C)C.
What is the InChIKey of (2S)-6-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid?
The InChIKey is DTBHMRNXRSPPRC-VDKRIMKISA-N. The full InChI is InChI=1S/C83H127N19O21S2/c1-9-47(4)68(82(121)100-67(46(2)3)81(120)96-54(29-19-21-37-84)72(111)94-58(36-40-125-8)76(115)102-69(49(6)103)80(119)89-45-65(106)91-59(83(122)123)30-20-22-38-85)101-75(114)57(35-39-124-7)95-73(112)56(32-34-66(107)108)92-70(109)48(5)90-77(116)60(41-50-23-13-10-14-24-50)98-74(113)55(31-33-63(87)104)93-78(117)62(43-52-27-17-12-18-28-52)99-79(118)61(42-51-25-15-11-16-26-51)97-71(110)53(86)44-64(88)105/h10-18,23-28,46-49,53-62,67-69,103H,9,19-22,29-45,84-86H2,1-8H3,(H2,87,104)(H2,88,105)(H,89,119)(H,90,116)(H,91,106)(H,92,109)(H,93,117)(H,94,111)(H,95,112)(H,96,120)(H,97,110)(H,98,113)(H,99,118)(H,100,121)(H,101,114)(H,102,115)(H,107,108)(H,122,123)/t47-,48-,49+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,67?,68-,69-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid?
(2S)-6-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 1791.17 g/mol, XLogP of -3.58, 61 rotatable bonds, 22 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 134827604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).