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

C52H101N25O12 — CID 122186673

IUPAC(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-(butanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid
SMILESCCCC(=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/C52H101N25O12/c1-2-13-38(78)71-31(17-9-24-64-49(56)57)42(82)70-30-41(81)73-33(18-10-25-65-50(58)59)44(84)74-32(14-3-6-21-53)43(83)69-28-39(79)68-29-40(80)72-34(19-11-26-66-51(60)61)45(85)76-36(20-12-27-67-52(62)63)46(86)75-35(15-4-7-22-54)47(87)77-37(48(88)89)16-5-8-23-55/h31-37H,2-30,53-55H2,1H3,(H,68,79)(H,69,83)(H,70,82)(H,71,78)(H,72,80)(H,73,81)(H,74,84)(H,75,86)(H,76,85)(H,77,87)(H,88,89)(H4,56,57,64)(H4,58,59,65)(H4,60,61,66)(H4,62,63,67)/t31-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKeyQHAMHLHJKHSZBJ-PEAOEFARSA-N
MW1268.54 g/mol
LogP-8.79
Rot. Bonds50

About (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-(butanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)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)-2-[[2-[[(2S)-2-(butanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 122186673) has the molecular formula C52H101N25O12 and a molecular weight of 1268.54 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)-2-[[2-[[(2S)-2-(butanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)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)-2-[[2-[[(2S)-2-(butanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid
PubChem CID122186673
Molecular FormulaC52H101N25O12
Molecular Weight1268.54 g/mol
Exact Mass1267.81
IUPAC Name(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-(butanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid
SMILESCCCC(=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/C52H101N25O12/c1-2-13-38(78)71-31(17-9-24-64-49(56)57)42(82)70-30-41(81)73-33(18-10-25-65-50(58)59)44(84)74-32(14-3-6-21-53)43(83)69-28-39(79)68-29-40(80)72-34(19-11-26-66-51(60)61)45(85)76-36(20-12-27-67-52(62)63)46(86)75-35(15-4-7-22-54)47(87)77-37(48(88)89)16-5-8-23-55/h31-37H,2-30,53-55H2,1H3,(H,68,79)(H,69,83)(H,70,82)(H,71,78)(H,72,80)(H,73,81)(H,74,84)(H,75,86)(H,76,85)(H,77,87)(H,88,89)(H4,56,57,64)(H4,58,59,65)(H4,60,61,66)(H4,62,63,67)/t31-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKeyQHAMHLHJKHSZBJ-PEAOEFARSA-N
XLogP-8.79
TPSA663.96 Ų
H-Bond Donors22
H-Bond Acceptors18
Rotatable Bonds50
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001268.54
LogP ≤ 5-8.79
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)-2-[[2-[[(2S)-2-(butanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)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)-2-[[2-[[(2S)-2-(butanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)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)-2-[[2-[[(2S)-2-(butanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid (CID 122186673) is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-(butanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)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)-2-[[2-[[(2S)-2-(butanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)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)-2-[[2-[[(2S)-2-(butanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid is CCCC(=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)-2-[[2-[[(2S)-2-(butanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid?
The InChIKey is QHAMHLHJKHSZBJ-PEAOEFARSA-N. The full InChI is InChI=1S/C52H101N25O12/c1-2-13-38(78)71-31(17-9-24-64-49(56)57)42(82)70-30-41(81)73-33(18-10-25-65-50(58)59)44(84)74-32(14-3-6-21-53)43(83)69-28-39(79)68-29-40(80)72-34(19-11-26-66-51(60)61)45(85)76-36(20-12-27-67-52(62)63)46(86)75-35(15-4-7-22-54)47(87)77-37(48(88)89)16-5-8-23-55/h31-37H,2-30,53-55H2,1H3,(H,68,79)(H,69,83)(H,70,82)(H,71,78)(H,72,80)(H,73,81)(H,74,84)(H,75,86)(H,76,85)(H,77,87)(H,88,89)(H4,56,57,64)(H4,58,59,65)(H4,60,61,66)(H4,62,63,67)/t31-,32-,33-,34-,35-,36-,37-/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)-2-[[2-[[(2S)-2-(butanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)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)-2-[[2-[[(2S)-2-(butanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)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 1268.54 g/mol, XLogP of -8.79, 50 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)-2-[[2-[[(2S)-2-(butanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)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 122186673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).