(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid

C60H117N25O12 — CID 122186665

IUPAC(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]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)N[C@H](C(=O)N[C@H](C(=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)C(C)C)C(C)C
InChIInChI=1S/C60H117N25O12/c1-6-7-8-26-44(86)77-37(22-15-30-72-57(64)65)48(88)76-34-45(87)78-38(23-16-31-73-58(66)67)49(89)80-40(20-10-13-28-62)53(93)84-47(36(4)5)55(95)85-46(35(2)3)54(94)82-42(25-18-33-75-60(70)71)51(91)81-41(24-17-32-74-59(68)69)50(90)79-39(19-9-12-27-61)52(92)83-43(56(96)97)21-11-14-29-63/h35-43,46-47H,6-34,61-63H2,1-5H3,(H,76,88)(H,77,86)(H,78,87)(H,79,90)(H,80,89)(H,81,91)(H,82,94)(H,83,92)(H,84,93)(H,85,95)(H,96,97)(H4,64,65,72)(H4,66,67,73)(H4,68,69,74)(H4,70,71,75)/t37-,38-,39-,40-,41-,42-,43-,46-,47-/m0/s1
InChIKeyPSUTZANKYFOGJU-RFPCQGRFSA-N
MW1380.76 g/mol
LogP-5.96
Rot. Bonds54

About (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]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-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 122186665) has the molecular formula C60H117N25O12 and a molecular weight of 1380.76 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]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-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid
PubChem CID122186665
Molecular FormulaC60H117N25O12
Molecular Weight1380.76 g/mol
Exact Mass1379.93
IUPAC Name(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]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)N[C@H](C(=O)N[C@H](C(=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)C(C)C)C(C)C
InChIInChI=1S/C60H117N25O12/c1-6-7-8-26-44(86)77-37(22-15-30-72-57(64)65)48(88)76-34-45(87)78-38(23-16-31-73-58(66)67)49(89)80-40(20-10-13-28-62)53(93)84-47(36(4)5)55(95)85-46(35(2)3)54(94)82-42(25-18-33-75-60(70)71)51(91)81-41(24-17-32-74-59(68)69)50(90)79-39(19-9-12-27-61)52(92)83-43(56(96)97)21-11-14-29-63/h35-43,46-47H,6-34,61-63H2,1-5H3,(H,76,88)(H,77,86)(H,78,87)(H,79,90)(H,80,89)(H,81,91)(H,82,94)(H,83,92)(H,84,93)(H,85,95)(H,96,97)(H4,64,65,72)(H4,66,67,73)(H4,68,69,74)(H4,70,71,75)/t37-,38-,39-,40-,41-,42-,43-,46-,47-/m0/s1
InChIKeyPSUTZANKYFOGJU-RFPCQGRFSA-N
XLogP-5.96
TPSA663.96 Ų
H-Bond Donors22
H-Bond Acceptors18
Rotatable Bonds54
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001380.76
LogP ≤ 5-5.96
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-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]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-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]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-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid (CID 122186665) is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]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-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]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-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]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)N[C@H](C(=O)N[C@H](C(=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)C(C)C)C(C)C.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid?
The InChIKey is PSUTZANKYFOGJU-RFPCQGRFSA-N. The full InChI is InChI=1S/C60H117N25O12/c1-6-7-8-26-44(86)77-37(22-15-30-72-57(64)65)48(88)76-34-45(87)78-38(23-16-31-73-58(66)67)49(89)80-40(20-10-13-28-62)53(93)84-47(36(4)5)55(95)85-46(35(2)3)54(94)82-42(25-18-33-75-60(70)71)51(91)81-41(24-17-32-74-59(68)69)50(90)79-39(19-9-12-27-61)52(92)83-43(56(96)97)21-11-14-29-63/h35-43,46-47H,6-34,61-63H2,1-5H3,(H,76,88)(H,77,86)(H,78,87)(H,79,90)(H,80,89)(H,81,91)(H,82,94)(H,83,92)(H,84,93)(H,85,95)(H,96,97)(H4,64,65,72)(H4,66,67,73)(H4,68,69,74)(H4,70,71,75)/t37-,38-,39-,40-,41-,42-,43-,46-,47-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]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-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid has a molecular weight of 1380.76 g/mol, XLogP of -5.96, 54 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-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-(hexanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 122186665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).