(2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopent-3-en-2-yl]-N,2,4-trimethyloctanamide

C37H61N5O8 — CID 139291920

IUPAC(2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopent-3-en-2-yl]-N,2,4-trimethyloctanamide
SMILESCCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](C=C(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)O
InChIInChI=1S/C37H61N5O8/c1-12-13-14-23(6)18-24(7)34(47)39(10)28(17-21(2)3)33(46)38-31(26(9)43)36(49)40(11)32(22(4)5)37(50)41-20-27(44)19-29(41)35(48)42-25(8)15-16-30(42)45/h15-17,22-29,31-32,43-44H,12-14,18-20H2,1-11H3,(H,38,46)/t23-,24-,25+,26-,27+,28+,29+,31+,32+/m1/s1
InChIKeyJYBPDZNTEAJICX-COBHXZBRSA-N
MW703.92 g/mol
LogP2.26
Rot. Bonds16

About (2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopent-3-en-2-yl]-N,2,4-trimethyloctanamide

(2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopent-3-en-2-yl]-N,2,4-trimethyloctanamide (PubChem CID 139291920) has the molecular formula C37H61N5O8 and a molecular weight of 703.92 g/mol. Its IUPAC name is (2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopent-3-en-2-yl]-N,2,4-trimethyloctanamide.

Molecular Properties

Compound Name(2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopent-3-en-2-yl]-N,2,4-trimethyloctanamide
PubChem CID139291920
Molecular FormulaC37H61N5O8
Molecular Weight703.92 g/mol
Exact Mass703.45
IUPAC Name(2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopent-3-en-2-yl]-N,2,4-trimethyloctanamide
SMILESCCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](C=C(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)O
InChIInChI=1S/C37H61N5O8/c1-12-13-14-23(6)18-24(7)34(47)39(10)28(17-21(2)3)33(46)38-31(26(9)43)36(49)40(11)32(22(4)5)37(50)41-20-27(44)19-29(41)35(48)42-25(8)15-16-30(42)45/h15-17,22-29,31-32,43-44H,12-14,18-20H2,1-11H3,(H,38,46)/t23-,24-,25+,26-,27+,28+,29+,31+,32+/m1/s1
InChIKeyJYBPDZNTEAJICX-COBHXZBRSA-N
XLogP2.26
TPSA167.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.92
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopent-3-en-2-yl]-N,2,4-trimethyloctanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopent-3-en-2-yl]-N,2,4-trimethyloctanamide?
The IUPAC name of (2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopent-3-en-2-yl]-N,2,4-trimethyloctanamide (CID 139291920) is (2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopent-3-en-2-yl]-N,2,4-trimethyloctanamide.
What is the SMILES notation for (2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopent-3-en-2-yl]-N,2,4-trimethyloctanamide?
The canonical SMILES for (2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopent-3-en-2-yl]-N,2,4-trimethyloctanamide is CCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](C=C(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)O.
What is the InChIKey of (2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopent-3-en-2-yl]-N,2,4-trimethyloctanamide?
The InChIKey is JYBPDZNTEAJICX-COBHXZBRSA-N. The full InChI is InChI=1S/C37H61N5O8/c1-12-13-14-23(6)18-24(7)34(47)39(10)28(17-21(2)3)33(46)38-31(26(9)43)36(49)40(11)32(22(4)5)37(50)41-20-27(44)19-29(41)35(48)42-25(8)15-16-30(42)45/h15-17,22-29,31-32,43-44H,12-14,18-20H2,1-11H3,(H,38,46)/t23-,24-,25+,26-,27+,28+,29+,31+,32+/m1/s1.
What are the key properties of (2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopent-3-en-2-yl]-N,2,4-trimethyloctanamide?
(2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopent-3-en-2-yl]-N,2,4-trimethyloctanamide has a molecular weight of 703.92 g/mol, XLogP of 2.26, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopent-3-en-2-yl]-N,2,4-trimethyloctanamide is sourced from PubChem (CID 139291920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).