(2R)-2-[4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]amino]pentanoyl]oxypropanoic acid

C36H56N2O10 — CID 145192083

IUPAC(2R)-2-[4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]amino]pentanoyl]oxypropanoic acid
SMILESCC(C)CC(C(=O)O[C@H](C)C(=O)O)N(C)C(=O)[C@@H](Cc1ccc(C2CCOCC2)cc1)OC(=O)[C@H](CC(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C36H56N2O10/c1-22(2)19-28(33(42)46-24(5)32(40)41)37(9)31(39)30(21-25-11-13-26(14-12-25)27-15-17-45-18-16-27)47-34(43)29(20-23(3)4)38(10)35(44)48-36(6,7)8/h11-14,22-24,27-30H,15-21H2,1-10H3,(H,40,41)/t24-,28?,29+,30-/m1/s1
InChIKeyVSHJNRBPQUCASR-YOLQKYPRSA-N
MW676.85 g/mol
LogP5.21
Rot. Bonds15

About (2R)-2-[4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]amino]pentanoyl]oxypropanoic acid

(2R)-2-[4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]amino]pentanoyl]oxypropanoic acid (PubChem CID 145192083) has the molecular formula C36H56N2O10 and a molecular weight of 676.85 g/mol. Its IUPAC name is (2R)-2-[4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]amino]pentanoyl]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]amino]pentanoyl]oxypropanoic acid
PubChem CID145192083
Molecular FormulaC36H56N2O10
Molecular Weight676.85 g/mol
Exact Mass676.39
IUPAC Name(2R)-2-[4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]amino]pentanoyl]oxypropanoic acid
SMILESCC(C)CC(C(=O)O[C@H](C)C(=O)O)N(C)C(=O)[C@@H](Cc1ccc(C2CCOCC2)cc1)OC(=O)[C@H](CC(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C36H56N2O10/c1-22(2)19-28(33(42)46-24(5)32(40)41)37(9)31(39)30(21-25-11-13-26(14-12-25)27-15-17-45-18-16-27)47-34(43)29(20-23(3)4)38(10)35(44)48-36(6,7)8/h11-14,22-24,27-30H,15-21H2,1-10H3,(H,40,41)/t24-,28?,29+,30-/m1/s1
InChIKeyVSHJNRBPQUCASR-YOLQKYPRSA-N
XLogP5.21
TPSA148.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.85
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2R)-2-[4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]amino]pentanoyl]oxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]amino]pentanoyl]oxypropanoic acid?
The IUPAC name of (2R)-2-[4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]amino]pentanoyl]oxypropanoic acid (CID 145192083) is (2R)-2-[4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]amino]pentanoyl]oxypropanoic acid.
What is the SMILES notation for (2R)-2-[4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]amino]pentanoyl]oxypropanoic acid?
The canonical SMILES for (2R)-2-[4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]amino]pentanoyl]oxypropanoic acid is CC(C)CC(C(=O)O[C@H](C)C(=O)O)N(C)C(=O)[C@@H](Cc1ccc(C2CCOCC2)cc1)OC(=O)[C@H](CC(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of (2R)-2-[4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]amino]pentanoyl]oxypropanoic acid?
The InChIKey is VSHJNRBPQUCASR-YOLQKYPRSA-N. The full InChI is InChI=1S/C36H56N2O10/c1-22(2)19-28(33(42)46-24(5)32(40)41)37(9)31(39)30(21-25-11-13-26(14-12-25)27-15-17-45-18-16-27)47-34(43)29(20-23(3)4)38(10)35(44)48-36(6,7)8/h11-14,22-24,27-30H,15-21H2,1-10H3,(H,40,41)/t24-,28?,29+,30-/m1/s1.
What are the key properties of (2R)-2-[4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]amino]pentanoyl]oxypropanoic acid?
(2R)-2-[4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]amino]pentanoyl]oxypropanoic acid has a molecular weight of 676.85 g/mol, XLogP of 5.21, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]amino]pentanoyl]oxypropanoic acid is sourced from PubChem (CID 145192083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).