[(2R,3S)-3-[[(2S)-4-methyl-2-[methyl-[(2R)-2-methyloctanoyl]amino]pentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate

C38H63N5O8 — CID 139291778

IUPAC[(2R,3S)-3-[[(2S)-4-methyl-2-[methyl-[(2R)-2-methyloctanoyl]amino]pentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate
SMILESCCCCCC[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O
InChIInChI=1S/C38H63N5O8/c1-12-13-14-15-17-25(6)35(47)40(10)30(22-23(2)3)34(46)39-32(27(8)51-28(9)44)37(49)41(11)33(24(4)5)38(50)42-21-16-18-29(42)36(48)43-26(7)19-20-31(43)45/h19-20,23-27,29-30,32-33H,12-18,21-22H2,1-11H3,(H,39,46)/t25-,26+,27-,29+,30+,32+,33+/m1/s1
InChIKeyAHUBGMIKOUFGDE-SIMQFNBDSA-N
MW717.95 g/mol
LogP3.69
Rot. Bonds18

About [(2R,3S)-3-[[(2S)-4-methyl-2-[methyl-[(2R)-2-methyloctanoyl]amino]pentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate

[(2R,3S)-3-[[(2S)-4-methyl-2-[methyl-[(2R)-2-methyloctanoyl]amino]pentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate (PubChem CID 139291778) has the molecular formula C38H63N5O8 and a molecular weight of 717.95 g/mol. Its IUPAC name is [(2R,3S)-3-[[(2S)-4-methyl-2-[methyl-[(2R)-2-methyloctanoyl]amino]pentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-3-[[(2S)-4-methyl-2-[methyl-[(2R)-2-methyloctanoyl]amino]pentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate
PubChem CID139291778
Molecular FormulaC38H63N5O8
Molecular Weight717.95 g/mol
Exact Mass717.47
IUPAC Name[(2R,3S)-3-[[(2S)-4-methyl-2-[methyl-[(2R)-2-methyloctanoyl]amino]pentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate
SMILESCCCCCC[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O
InChIInChI=1S/C38H63N5O8/c1-12-13-14-15-17-25(6)35(47)40(10)30(22-23(2)3)34(46)39-32(27(8)51-28(9)44)37(49)41(11)33(24(4)5)38(50)42-21-16-18-29(42)36(48)43-26(7)19-20-31(43)45/h19-20,23-27,29-30,32-33H,12-18,21-22H2,1-11H3,(H,39,46)/t25-,26+,27-,29+,30+,32+,33+/m1/s1
InChIKeyAHUBGMIKOUFGDE-SIMQFNBDSA-N
XLogP3.69
TPSA153.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.95
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S)-3-[[(2S)-4-methyl-2-[methyl-[(2R)-2-methyloctanoyl]amino]pentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[(2S)-4-methyl-2-[methyl-[(2R)-2-methyloctanoyl]amino]pentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate?
The IUPAC name of [(2R,3S)-3-[[(2S)-4-methyl-2-[methyl-[(2R)-2-methyloctanoyl]amino]pentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate (CID 139291778) is [(2R,3S)-3-[[(2S)-4-methyl-2-[methyl-[(2R)-2-methyloctanoyl]amino]pentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate.
What is the SMILES notation for [(2R,3S)-3-[[(2S)-4-methyl-2-[methyl-[(2R)-2-methyloctanoyl]amino]pentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate?
The canonical SMILES for [(2R,3S)-3-[[(2S)-4-methyl-2-[methyl-[(2R)-2-methyloctanoyl]amino]pentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate is CCCCCC[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O.
What is the InChIKey of [(2R,3S)-3-[[(2S)-4-methyl-2-[methyl-[(2R)-2-methyloctanoyl]amino]pentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate?
The InChIKey is AHUBGMIKOUFGDE-SIMQFNBDSA-N. The full InChI is InChI=1S/C38H63N5O8/c1-12-13-14-15-17-25(6)35(47)40(10)30(22-23(2)3)34(46)39-32(27(8)51-28(9)44)37(49)41(11)33(24(4)5)38(50)42-21-16-18-29(42)36(48)43-26(7)19-20-31(43)45/h19-20,23-27,29-30,32-33H,12-18,21-22H2,1-11H3,(H,39,46)/t25-,26+,27-,29+,30+,32+,33+/m1/s1.
What are the key properties of [(2R,3S)-3-[[(2S)-4-methyl-2-[methyl-[(2R)-2-methyloctanoyl]amino]pentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate?
[(2R,3S)-3-[[(2S)-4-methyl-2-[methyl-[(2R)-2-methyloctanoyl]amino]pentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate has a molecular weight of 717.95 g/mol, XLogP of 3.69, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[[(2S)-4-methyl-2-[methyl-[(2R)-2-methyloctanoyl]amino]pentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate is sourced from PubChem (CID 139291778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).