(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[2-[[2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

C66H113N19O18 — CID 10171123

IUPAC(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[2-[[2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C66H113N19O18/c1-39(2)35-46(81-58(94)42(17-5-9-29-69)76-56(92)40(71)15-3-7-27-67)61(97)79-43(23-25-51(72)86)59(95)78-44(24-26-55(90)91)60(96)77-41(16-4-8-28-68)57(93)75-38-54(89)82-31-11-19-47(82)62(98)74-36-52(87)73-37-53(88)83-32-13-21-49(83)64(100)85-34-14-22-50(85)65(101)84-33-12-20-48(84)63(99)80-45(66(102)103)18-6-10-30-70/h39-50H,3-38,67-71H2,1-2H3,(H2,72,86)(H,73,87)(H,74,98)(H,75,93)(H,76,92)(H,77,96)(H,78,95)(H,79,97)(H,80,99)(H,81,94)(H,90,91)(H,102,103)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
InChIKeyPQSKBPDBBBPDRV-TZIGXLGFSA-N
MW1460.74 g/mol
LogP-5.69
Rot. Bonds47

About (2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[2-[[2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[2-[[2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 10171123) has the molecular formula C66H113N19O18 and a molecular weight of 1460.74 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[2-[[2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[2-[[2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
PubChem CID10171123
Molecular FormulaC66H113N19O18
Molecular Weight1460.74 g/mol
Exact Mass1459.85
IUPAC Name(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[2-[[2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C66H113N19O18/c1-39(2)35-46(81-58(94)42(17-5-9-29-69)76-56(92)40(71)15-3-7-27-67)61(97)79-43(23-25-51(72)86)59(95)78-44(24-26-55(90)91)60(96)77-41(16-4-8-28-68)57(93)75-38-54(89)82-31-11-19-47(82)62(98)74-36-52(87)73-37-53(88)83-32-13-21-49(83)64(100)85-34-14-22-50(85)65(101)84-33-12-20-48(84)63(99)80-45(66(102)103)18-6-10-30-70/h39-50H,3-38,67-71H2,1-2H3,(H2,72,86)(H,73,87)(H,74,98)(H,75,93)(H,76,92)(H,77,96)(H,78,95)(H,79,97)(H,80,99)(H,81,94)(H,90,91)(H,102,103)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
InChIKeyPQSKBPDBBBPDRV-TZIGXLGFSA-N
XLogP-5.69
TPSA590.93 Ų
H-Bond Donors17
H-Bond Acceptors21
Rotatable Bonds47
Heavy Atoms103
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001460.74
LogP ≤ 5-5.69
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[2-[[2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[2-[[2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[2-[[2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 10171123) is (2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[2-[[2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[2-[[2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[2-[[2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[2-[[2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
The InChIKey is PQSKBPDBBBPDRV-TZIGXLGFSA-N. The full InChI is InChI=1S/C66H113N19O18/c1-39(2)35-46(81-58(94)42(17-5-9-29-69)76-56(92)40(71)15-3-7-27-67)61(97)79-43(23-25-51(72)86)59(95)78-44(24-26-55(90)91)60(96)77-41(16-4-8-28-68)57(93)75-38-54(89)82-31-11-19-47(82)62(98)74-36-52(87)73-37-53(88)83-32-13-21-49(83)64(100)85-34-14-22-50(85)65(101)84-33-12-20-48(84)63(99)80-45(66(102)103)18-6-10-30-70/h39-50H,3-38,67-71H2,1-2H3,(H2,72,86)(H,73,87)(H,74,98)(H,75,93)(H,76,92)(H,77,96)(H,78,95)(H,79,97)(H,80,99)(H,81,94)(H,90,91)(H,102,103)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[2-[[2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[2-[[2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 1460.74 g/mol, XLogP of -5.69, 47 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[2-[[2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 10171123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).