(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

C55H95N7O10 — CID 102089498

IUPAC(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
SMILESCC[C@H](C)[C@H](NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@]1(C)CO1)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
InChIInChI=1S/C55H95N7O10/c1-9-35(4)46(50(68)54(8)34-72-54)60-53(71)49(38(7)63)62-52(70)48(37(6)11-3)61-51(69)47(36(5)10-2)59-44(66)23-17-14-19-25-57-42(64)21-15-12-18-24-56-43(65)22-16-13-20-26-58-45(67)33-55-30-39-27-40(31-55)29-41(28-39)32-55/h35-41,46-49,63H,9-34H2,1-8H3,(H,56,65)(H,57,64)(H,58,67)(H,59,66)(H,60,71)(H,61,69)(H,62,70)/t35-,36-,37-,38+,39?,40?,41?,46-,47-,48-,49-,54+,55?/m0/s1
InChIKeyVLQKRGXXDUPNDT-HHFITRAKSA-N
MW1014.40 g/mol
LogP5.44
Rot. Bonds36

About (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

(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 (PubChem CID 102089498) has the molecular formula C55H95N7O10 and a molecular weight of 1014.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102089498
Molecular FormulaC55H95N7O10
Molecular Weight1014.40 g/mol
Exact Mass1013.71
IUPAC Name(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
SMILESCC[C@H](C)[C@H](NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@]1(C)CO1)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
InChIInChI=1S/C55H95N7O10/c1-9-35(4)46(50(68)54(8)34-72-54)60-53(71)49(38(7)63)62-52(70)48(37(6)11-3)61-51(69)47(36(5)10-2)59-44(66)23-17-14-19-25-57-42(64)21-15-12-18-24-56-43(65)22-16-13-20-26-58-45(67)33-55-30-39-27-40(31-55)29-41(28-39)32-55/h35-41,46-49,63H,9-34H2,1-8H3,(H,56,65)(H,57,64)(H,58,67)(H,59,66)(H,60,71)(H,61,69)(H,62,70)/t35-,36-,37-,38+,39?,40?,41?,46-,47-,48-,49-,54+,55?/m0/s1
InChIKeyVLQKRGXXDUPNDT-HHFITRAKSA-N
XLogP5.44
TPSA253.53 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.40
LogP ≤ 55.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2S,3S)-2-[[5-(2H-azet-1-yl)-5-oxopentanoyl]amino]-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-4-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 102127825
(2S,3S)-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-methyl-2-(methylamino)pentanamide
CID 126704336
4-[[(2S)-1-[6-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 89427866
3-methyl-2-(pentanoylamino)-N-tricosylpentanamide
CID 88904969
N-(1-adamantylmethyl)-2-(carbamoylamino)-3-methylpentanamide
CID 84873517
2-(6-acetamidohexanoylamino)-3-methylpentanoic acid
CID 43356416
(2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3S)-3-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-3-methylpentanamide
CID 122429912
(2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(3R)-3-hydroxy-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-3-methylpentanamide
CID 59978332
(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
2-(1-adamantyl)-N-(4-iodobutyl)acetamide
CID 106846218
(2S,3S)-2-[[2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(3S)-3-hydroxy-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide
CID 89028250
CID 173193543
CID 173193543

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@H](NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@]1(C)CO1)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC.
What is the InChIKey of (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?
The InChIKey is VLQKRGXXDUPNDT-HHFITRAKSA-N. The full InChI is InChI=1S/C55H95N7O10/c1-9-35(4)46(50(68)54(8)34-72-54)60-53(71)49(38(7)63)62-52(70)48(37(6)11-3)61-51(69)47(36(5)10-2)59-44(66)23-17-14-19-25-57-42(64)21-15-12-18-24-56-43(65)22-16-13-20-26-58-45(67)33-55-30-39-27-40(31-55)29-41(28-39)32-55/h35-41,46-49,63H,9-34H2,1-8H3,(H,56,65)(H,57,64)(H,58,67)(H,59,66)(H,60,71)(H,61,69)(H,62,70)/t35-,36-,37-,38+,39?,40?,41?,46-,47-,48-,49-,54+,55?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1014.40 g/mol, XLogP of 5.44, 36 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102089498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).