(2S)-2-[6-[6-[6-[[2-(1-adamantyl)acetyl]amino]hexanoylamino]hexanoylamino]hexanoylamino]-4-methyl-N-[(2S)-4-methyl-1-[[(2R,3R)-2-methyl-6-oxo-2,3-dihydropyran-3-yl]amino]-1-oxopentan-2-yl]pentanamide

C48H80N6O8 — CID 46197255

IUPAC(2S)-2-[6-[6-[6-[[2-(1-adamantyl)acetyl]amino]hexanoylamino]hexanoylamino]hexanoylamino]-4-methyl-N-[(2S)-4-methyl-1-[[(2R,3R)-2-methyl-6-oxo-2,3-dihydropyran-3-yl]amino]-1-oxopentan-2-yl]pentanamide
SMILESCC(C)C[C@H](NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]1C=CC(=O)O[C@@H]1C
InChIInChI=1S/C48H80N6O8/c1-32(2)23-39(46(60)54-40(24-33(3)4)47(61)53-38-18-19-45(59)62-34(38)5)52-43(57)17-11-8-13-21-50-41(55)15-9-6-12-20-49-42(56)16-10-7-14-22-51-44(58)31-48-28-35-25-36(29-48)27-37(26-35)30-48/h18-19,32-40H,6-17,20-31H2,1-5H3,(H,49,56)(H,50,55)(H,51,58)(H,52,57)(H,53,61)(H,54,60)/t34-,35?,36?,37?,38-,39+,40+,48?/m1/s1
InChIKeyZLGIUTCQHDRAFQ-QRYKELNPSA-N
MW869.20 g/mol
LogP5.67
Rot. Bonds29

About (2S)-2-[6-[6-[6-[[2-(1-adamantyl)acetyl]amino]hexanoylamino]hexanoylamino]hexanoylamino]-4-methyl-N-[(2S)-4-methyl-1-[[(2R,3R)-2-methyl-6-oxo-2,3-dihydropyran-3-yl]amino]-1-oxopentan-2-yl]pentanamide

(2S)-2-[6-[6-[6-[[2-(1-adamantyl)acetyl]amino]hexanoylamino]hexanoylamino]hexanoylamino]-4-methyl-N-[(2S)-4-methyl-1-[[(2R,3R)-2-methyl-6-oxo-2,3-dihydropyran-3-yl]amino]-1-oxopentan-2-yl]pentanamide (PubChem CID 46197255) has the molecular formula C48H80N6O8 and a molecular weight of 869.20 g/mol. Its IUPAC name is (2S)-2-[6-[6-[6-[[2-(1-adamantyl)acetyl]amino]hexanoylamino]hexanoylamino]hexanoylamino]-4-methyl-N-[(2S)-4-methyl-1-[[(2R,3R)-2-methyl-6-oxo-2,3-dihydropyran-3-yl]amino]-1-oxopentan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[6-[6-[6-[[2-(1-adamantyl)acetyl]amino]hexanoylamino]hexanoylamino]hexanoylamino]-4-methyl-N-[(2S)-4-methyl-1-[[(2R,3R)-2-methyl-6-oxo-2,3-dihydropyran-3-yl]amino]-1-oxopentan-2-yl]pentanamide
PubChem CID46197255
Molecular FormulaC48H80N6O8
Molecular Weight869.20 g/mol
Exact Mass868.60
IUPAC Name(2S)-2-[6-[6-[6-[[2-(1-adamantyl)acetyl]amino]hexanoylamino]hexanoylamino]hexanoylamino]-4-methyl-N-[(2S)-4-methyl-1-[[(2R,3R)-2-methyl-6-oxo-2,3-dihydropyran-3-yl]amino]-1-oxopentan-2-yl]pentanamide
SMILESCC(C)C[C@H](NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]1C=CC(=O)O[C@@H]1C
InChIInChI=1S/C48H80N6O8/c1-32(2)23-39(46(60)54-40(24-33(3)4)47(61)53-38-18-19-45(59)62-34(38)5)52-43(57)17-11-8-13-21-50-41(55)15-9-6-12-20-49-42(56)16-10-7-14-22-51-44(58)31-48-28-35-25-36(29-48)27-37(26-35)30-48/h18-19,32-40H,6-17,20-31H2,1-5H3,(H,49,56)(H,50,55)(H,51,58)(H,52,57)(H,53,61)(H,54,60)/t34-,35?,36?,37?,38-,39+,40+,48?/m1/s1
InChIKeyZLGIUTCQHDRAFQ-QRYKELNPSA-N
XLogP5.67
TPSA200.90 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.20
LogP ≤ 55.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[6-[6-[6-[[2-(1-adamantyl)acetyl]amino]hexanoylamino]hexanoylamino]hexanoylamino]-4-methyl-N-[(2S)-4-methyl-1-[[(2R,3R)-2-methyl-6-oxo-2,3-dihydropyran-3-yl]amino]-1-oxopentan-2-yl]pentanamide with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
CID 24906165
N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364151
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide
CID 135364067
N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364086
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364087
(2S,3S)-2-[6-[6-[6-[[2-(1-adamantyl)acetyl]amino]hexanoylamino]hexanoylamino]hexanoylamino]-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S,3S)-3-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-methylpentanamide
CID 102089498
N-[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]dodecanamide
CID 101082096
11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid
CID 72758700
2-(1-adamantyl)-N-(4-iodobutyl)acetamide
CID 106846218
(2S)-2-[[2-(1-adamantyl)acetyl]amino]-N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methylpentanamide
CID 7447466
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108539714
N-[4-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]phenyl]-2-methylpropanamide
CID 42123413

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[6-[6-[[2-(1-adamantyl)acetyl]amino]hexanoylamino]hexanoylamino]hexanoylamino]-4-methyl-N-[(2S)-4-methyl-1-[[(2R,3R)-2-methyl-6-oxo-2,3-dihydropyran-3-yl]amino]-1-oxopentan-2-yl]pentanamide?
The IUPAC name of (2S)-2-[6-[6-[6-[[2-(1-adamantyl)acetyl]amino]hexanoylamino]hexanoylamino]hexanoylamino]-4-methyl-N-[(2S)-4-methyl-1-[[(2R,3R)-2-methyl-6-oxo-2,3-dihydropyran-3-yl]amino]-1-oxopentan-2-yl]pentanamide (CID 46197255) is (2S)-2-[6-[6-[6-[[2-(1-adamantyl)acetyl]amino]hexanoylamino]hexanoylamino]hexanoylamino]-4-methyl-N-[(2S)-4-methyl-1-[[(2R,3R)-2-methyl-6-oxo-2,3-dihydropyran-3-yl]amino]-1-oxopentan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-[6-[6-[6-[[2-(1-adamantyl)acetyl]amino]hexanoylamino]hexanoylamino]hexanoylamino]-4-methyl-N-[(2S)-4-methyl-1-[[(2R,3R)-2-methyl-6-oxo-2,3-dihydropyran-3-yl]amino]-1-oxopentan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-[6-[6-[6-[[2-(1-adamantyl)acetyl]amino]hexanoylamino]hexanoylamino]hexanoylamino]-4-methyl-N-[(2S)-4-methyl-1-[[(2R,3R)-2-methyl-6-oxo-2,3-dihydropyran-3-yl]amino]-1-oxopentan-2-yl]pentanamide is CC(C)C[C@H](NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]1C=CC(=O)O[C@@H]1C.
What is the InChIKey of (2S)-2-[6-[6-[6-[[2-(1-adamantyl)acetyl]amino]hexanoylamino]hexanoylamino]hexanoylamino]-4-methyl-N-[(2S)-4-methyl-1-[[(2R,3R)-2-methyl-6-oxo-2,3-dihydropyran-3-yl]amino]-1-oxopentan-2-yl]pentanamide?
The InChIKey is ZLGIUTCQHDRAFQ-QRYKELNPSA-N. The full InChI is InChI=1S/C48H80N6O8/c1-32(2)23-39(46(60)54-40(24-33(3)4)47(61)53-38-18-19-45(59)62-34(38)5)52-43(57)17-11-8-13-21-50-41(55)15-9-6-12-20-49-42(56)16-10-7-14-22-51-44(58)31-48-28-35-25-36(29-48)27-37(26-35)30-48/h18-19,32-40H,6-17,20-31H2,1-5H3,(H,49,56)(H,50,55)(H,51,58)(H,52,57)(H,53,61)(H,54,60)/t34-,35?,36?,37?,38-,39+,40+,48?/m1/s1.
What are the key properties of (2S)-2-[6-[6-[6-[[2-(1-adamantyl)acetyl]amino]hexanoylamino]hexanoylamino]hexanoylamino]-4-methyl-N-[(2S)-4-methyl-1-[[(2R,3R)-2-methyl-6-oxo-2,3-dihydropyran-3-yl]amino]-1-oxopentan-2-yl]pentanamide?
(2S)-2-[6-[6-[6-[[2-(1-adamantyl)acetyl]amino]hexanoylamino]hexanoylamino]hexanoylamino]-4-methyl-N-[(2S)-4-methyl-1-[[(2R,3R)-2-methyl-6-oxo-2,3-dihydropyran-3-yl]amino]-1-oxopentan-2-yl]pentanamide has a molecular weight of 869.20 g/mol, XLogP of 5.67, 29 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[6-[6-[[2-(1-adamantyl)acetyl]amino]hexanoylamino]hexanoylamino]hexanoylamino]-4-methyl-N-[(2S)-4-methyl-1-[[(2R,3R)-2-methyl-6-oxo-2,3-dihydropyran-3-yl]amino]-1-oxopentan-2-yl]pentanamide is sourced from PubChem (CID 46197255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).