(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid

C54H105N25O12 — CID 122186674

IUPAC(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid
SMILESCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C54H105N25O12/c1-2-3-4-22-40(80)73-33(18-11-26-66-51(58)59)44(84)72-32-43(83)75-35(19-12-27-67-52(60)61)46(86)76-34(15-5-8-23-55)45(85)71-30-41(81)70-31-42(82)74-36(20-13-28-68-53(62)63)47(87)78-38(21-14-29-69-54(64)65)48(88)77-37(16-6-9-24-56)49(89)79-39(50(90)91)17-7-10-25-57/h33-39H,2-32,55-57H2,1H3,(H,70,81)(H,71,85)(H,72,84)(H,73,80)(H,74,82)(H,75,83)(H,76,86)(H,77,88)(H,78,87)(H,79,89)(H,90,91)(H4,58,59,66)(H4,60,61,67)(H4,62,63,68)(H4,64,65,69)/t33-,34-,35-,36-,37-,38-,39-/m0/s1
InChIKeyHNSDWRXFSZUDML-ZTYVOHGWSA-N
MW1296.60 g/mol
LogP-8.01
Rot. Bonds52

About (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 122186674) has the molecular formula C54H105N25O12 and a molecular weight of 1296.60 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid
PubChem CID122186674
Molecular FormulaC54H105N25O12
Molecular Weight1296.60 g/mol
Exact Mass1295.84
IUPAC Name(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid
SMILESCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C54H105N25O12/c1-2-3-4-22-40(80)73-33(18-11-26-66-51(58)59)44(84)72-32-43(83)75-35(19-12-27-67-52(60)61)46(86)76-34(15-5-8-23-55)45(85)71-30-41(81)70-31-42(82)74-36(20-13-28-68-53(62)63)47(87)78-38(21-14-29-69-54(64)65)48(88)77-37(16-6-9-24-56)49(89)79-39(50(90)91)17-7-10-25-57/h33-39H,2-32,55-57H2,1H3,(H,70,81)(H,71,85)(H,72,84)(H,73,80)(H,74,82)(H,75,83)(H,76,86)(H,77,88)(H,78,87)(H,79,89)(H,90,91)(H4,58,59,66)(H4,60,61,67)(H4,62,63,68)(H4,64,65,69)/t33-,34-,35-,36-,37-,38-,39-/m0/s1
InChIKeyHNSDWRXFSZUDML-ZTYVOHGWSA-N
XLogP-8.01
TPSA663.96 Ų
H-Bond Donors22
H-Bond Acceptors18
Rotatable Bonds52
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001296.60
LogP ≤ 5-8.01
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid (CID 122186674) is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid is CCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid?
The InChIKey is HNSDWRXFSZUDML-ZTYVOHGWSA-N. The full InChI is InChI=1S/C54H105N25O12/c1-2-3-4-22-40(80)73-33(18-11-26-66-51(58)59)44(84)72-32-43(83)75-35(19-12-27-67-52(60)61)46(86)76-34(15-5-8-23-55)45(85)71-30-41(81)70-31-42(82)74-36(20-13-28-68-53(62)63)47(87)78-38(21-14-29-69-54(64)65)48(88)77-37(16-6-9-24-56)49(89)79-39(50(90)91)17-7-10-25-57/h33-39H,2-32,55-57H2,1H3,(H,70,81)(H,71,85)(H,72,84)(H,73,80)(H,74,82)(H,75,83)(H,76,86)(H,77,88)(H,78,87)(H,79,89)(H,90,91)(H4,58,59,66)(H4,60,61,67)(H4,62,63,68)(H4,64,65,69)/t33-,34-,35-,36-,37-,38-,39-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid has a molecular weight of 1296.60 g/mol, XLogP of -8.01, 52 rotatable bonds, 22 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 122186674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).