(2R,5S)-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-5-[[2-(5-methyl-2,4-dioxo-1-pyridinyl)acetyl]amino]-4-oxo-6-phenylhexanamide

C34H41N3O9 — CID 161340860

IUPAC(2R,5S)-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-5-[[2-(5-methyl-2,4-dioxo-1-pyridinyl)acetyl]amino]-4-oxo-6-phenylhexanamide
SMILESCC[C@H]1O[C@@H](O)C(NC(=O)[C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)CN2C=C(C)C(=O)CC2=O)Cc2ccccc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C34H41N3O9/c1-3-27-31(42)32(43)30(34(45)46-27)36-33(44)23(14-21-10-6-4-7-11-21)16-26(39)24(15-22-12-8-5-9-13-22)35-28(40)19-37-18-20(2)25(38)17-29(37)41/h4-13,18,23-24,27,30-32,34,42-43,45H,3,14-17,19H2,1-2H3,(H,35,40)(H,36,44)/t23-,24+,27-,30?,31-,32-,34-/m1/s1
InChIKeyFFNNDHJOZWBXLI-LYYBHUGGSA-N
MW635.71 g/mol
LogP0.57
Rot. Bonds13

About (2R,5S)-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-5-[[2-(5-methyl-2,4-dioxo-1-pyridinyl)acetyl]amino]-4-oxo-6-phenylhexanamide

(2R,5S)-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-5-[[2-(5-methyl-2,4-dioxo-1-pyridinyl)acetyl]amino]-4-oxo-6-phenylhexanamide (PubChem CID 161340860) has the molecular formula C34H41N3O9 and a molecular weight of 635.71 g/mol. Its IUPAC name is (2R,5S)-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-5-[[2-(5-methyl-2,4-dioxo-1-pyridinyl)acetyl]amino]-4-oxo-6-phenylhexanamide.

Molecular Properties

Compound Name(2R,5S)-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-5-[[2-(5-methyl-2,4-dioxo-1-pyridinyl)acetyl]amino]-4-oxo-6-phenylhexanamide
PubChem CID161340860
Molecular FormulaC34H41N3O9
Molecular Weight635.71 g/mol
Exact Mass635.28
IUPAC Name(2R,5S)-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-5-[[2-(5-methyl-2,4-dioxo-1-pyridinyl)acetyl]amino]-4-oxo-6-phenylhexanamide
SMILESCC[C@H]1O[C@@H](O)C(NC(=O)[C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)CN2C=C(C)C(=O)CC2=O)Cc2ccccc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C34H41N3O9/c1-3-27-31(42)32(43)30(34(45)46-27)36-33(44)23(14-21-10-6-4-7-11-21)16-26(39)24(15-22-12-8-5-9-13-22)35-28(40)19-37-18-20(2)25(38)17-29(37)41/h4-13,18,23-24,27,30-32,34,42-43,45H,3,14-17,19H2,1-2H3,(H,35,40)(H,36,44)/t23-,24+,27-,30?,31-,32-,34-/m1/s1
InChIKeyFFNNDHJOZWBXLI-LYYBHUGGSA-N
XLogP0.57
TPSA182.57 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.71
LogP ≤ 50.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R,5S)-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-5-[[2-(5-methyl-2,4-dioxo-1-pyridinyl)acetyl]amino]-4-oxo-6-phenylhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-5-[[2-(5-methyl-2,4-dioxo-1-pyridinyl)acetyl]amino]-4-oxo-6-phenylhexanamide?
The IUPAC name of (2R,5S)-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-5-[[2-(5-methyl-2,4-dioxo-1-pyridinyl)acetyl]amino]-4-oxo-6-phenylhexanamide (CID 161340860) is (2R,5S)-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-5-[[2-(5-methyl-2,4-dioxo-1-pyridinyl)acetyl]amino]-4-oxo-6-phenylhexanamide.
What is the SMILES notation for (2R,5S)-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-5-[[2-(5-methyl-2,4-dioxo-1-pyridinyl)acetyl]amino]-4-oxo-6-phenylhexanamide?
The canonical SMILES for (2R,5S)-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-5-[[2-(5-methyl-2,4-dioxo-1-pyridinyl)acetyl]amino]-4-oxo-6-phenylhexanamide is CC[C@H]1O[C@@H](O)C(NC(=O)[C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)CN2C=C(C)C(=O)CC2=O)Cc2ccccc2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,5S)-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-5-[[2-(5-methyl-2,4-dioxo-1-pyridinyl)acetyl]amino]-4-oxo-6-phenylhexanamide?
The InChIKey is FFNNDHJOZWBXLI-LYYBHUGGSA-N. The full InChI is InChI=1S/C34H41N3O9/c1-3-27-31(42)32(43)30(34(45)46-27)36-33(44)23(14-21-10-6-4-7-11-21)16-26(39)24(15-22-12-8-5-9-13-22)35-28(40)19-37-18-20(2)25(38)17-29(37)41/h4-13,18,23-24,27,30-32,34,42-43,45H,3,14-17,19H2,1-2H3,(H,35,40)(H,36,44)/t23-,24+,27-,30?,31-,32-,34-/m1/s1.
What are the key properties of (2R,5S)-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-5-[[2-(5-methyl-2,4-dioxo-1-pyridinyl)acetyl]amino]-4-oxo-6-phenylhexanamide?
(2R,5S)-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-5-[[2-(5-methyl-2,4-dioxo-1-pyridinyl)acetyl]amino]-4-oxo-6-phenylhexanamide has a molecular weight of 635.71 g/mol, XLogP of 0.57, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-5-[[2-(5-methyl-2,4-dioxo-1-pyridinyl)acetyl]amino]-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 161340860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).