(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-3-[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienyl]sulfanyl-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid

C55H70N6O11S2 — CID 10581950

IUPAC(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-3-[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienyl]sulfanyl-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CSC/C=C(\C)CC/C=C(\C)COC(=O)c1cccc(C(=O)c2ccccc2)c1)NC(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(C)C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C55H70N6O11S2/c1-10-37(6)49(53(66)57-38(7)54(67)68)60-52(65)48(34(2)3)59-51(64)44(58-47(62)31-56-74(70,71)46-27-17-24-42-43(46)25-16-26-45(42)61(8)9)33-73-29-28-35(4)18-14-19-36(5)32-72-55(69)41-23-15-22-40(30-41)50(63)39-20-12-11-13-21-39/h11-13,15-17,19-28,30,34,37-38,44,48-49,56H,10,14,18,29,31-33H2,1-9H3,(H,57,66)(H,58,62)(H,59,64)(H,60,65)(H,67,68)/b35-28+,36-19+/t37-,38-,44-,48-,49-/m0/s1
InChIKeyRLODPNGVGDTRSW-UQVATHLPSA-N
MW1055.33 g/mol
LogP6.42
Rot. Bonds28

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-3-[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienyl]sulfanyl-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-3-[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienyl]sulfanyl-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid (PubChem CID 10581950) has the molecular formula C55H70N6O11S2 and a molecular weight of 1055.33 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-3-[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienyl]sulfanyl-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-3-[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienyl]sulfanyl-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
PubChem CID10581950
Molecular FormulaC55H70N6O11S2
Molecular Weight1055.33 g/mol
Exact Mass1054.45
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-3-[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienyl]sulfanyl-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CSC/C=C(\C)CC/C=C(\C)COC(=O)c1cccc(C(=O)c2ccccc2)c1)NC(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(C)C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C55H70N6O11S2/c1-10-37(6)49(53(66)57-38(7)54(67)68)60-52(65)48(34(2)3)59-51(64)44(58-47(62)31-56-74(70,71)46-27-17-24-42-43(46)25-16-26-45(42)61(8)9)33-73-29-28-35(4)18-14-19-36(5)32-72-55(69)41-23-15-22-40(30-41)50(63)39-20-12-11-13-21-39/h11-13,15-17,19-28,30,34,37-38,44,48-49,56H,10,14,18,29,31-33H2,1-9H3,(H,57,66)(H,58,62)(H,59,64)(H,60,65)(H,67,68)/b35-28+,36-19+/t37-,38-,44-,48-,49-/m0/s1
InChIKeyRLODPNGVGDTRSW-UQVATHLPSA-N
XLogP6.42
TPSA246.48 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001055.33
LogP ≤ 56.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-3-[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienyl]sulfanyl-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 46226190
(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-(6-aminohexanoylamino)-5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 69488066
2-[(2-aminoacetyl)amino]-N-[2-[[6-amino-1-[[2-[[3-methyl-1-oxo-1-(2-oxopropylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide
CID 123934908
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 46226222
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 46226206
2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 173050794
2-[[2-(methanesulfonamido)-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 75148595
(2R,3S)-2-acetamido-N-[(2R)-1-hydrazinyl-1-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]-3-methylpentanamide
CID 87525692
(2R)-2-[[(2R,3R)-2-(benzenesulfonamido)-3-iodobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 89051023
methyl (2S)-3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-2-methylpropanoate
CID 100613997
[1-[2-[2-(benzenecarbonothioylsulfanyl)propanoylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;[1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;methane
CID 158053537
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 11801589

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-3-[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienyl]sulfanyl-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-3-[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienyl]sulfanyl-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid (CID 10581950) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-3-[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienyl]sulfanyl-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-3-[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienyl]sulfanyl-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-3-[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienyl]sulfanyl-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CSC/C=C(\C)CC/C=C(\C)COC(=O)c1cccc(C(=O)c2ccccc2)c1)NC(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(C)C)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-3-[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienyl]sulfanyl-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The InChIKey is RLODPNGVGDTRSW-UQVATHLPSA-N. The full InChI is InChI=1S/C55H70N6O11S2/c1-10-37(6)49(53(66)57-38(7)54(67)68)60-52(65)48(34(2)3)59-51(64)44(58-47(62)31-56-74(70,71)46-27-17-24-42-43(46)25-16-26-45(42)61(8)9)33-73-29-28-35(4)18-14-19-36(5)32-72-55(69)41-23-15-22-40(30-41)50(63)39-20-12-11-13-21-39/h11-13,15-17,19-28,30,34,37-38,44,48-49,56H,10,14,18,29,31-33H2,1-9H3,(H,57,66)(H,58,62)(H,59,64)(H,60,65)(H,67,68)/b35-28+,36-19+/t37-,38-,44-,48-,49-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-3-[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienyl]sulfanyl-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-3-[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienyl]sulfanyl-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid has a molecular weight of 1055.33 g/mol, XLogP of 6.42, 28 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-3-[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienyl]sulfanyl-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 10581950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).