3-methoxy-N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide

C26H33N3O5 — CID 56646443

IUPAC3-methoxy-N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
SMILESCCCC[C@@H](C=O)NC(=O)[C@H](C)NC(=O)C(Cc1ccccc1)NC(=O)c1cccc(OC)c1
InChIInChI=1S/C26H33N3O5/c1-4-5-13-21(17-30)28-24(31)18(2)27-26(33)23(15-19-10-7-6-8-11-19)29-25(32)20-12-9-14-22(16-20)34-3/h6-12,14,16-18,21,23H,4-5,13,15H2,1-3H3,(H,27,33)(H,28,31)(H,29,32)/t18-,21-,23?/m0/s1
InChIKeyMWMZKBWUVMVLHT-FJOSRBEHSA-N
MW467.57 g/mol
LogP2.41
Rot. Bonds13

About 3-methoxy-N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide

3-methoxy-N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide (PubChem CID 56646443) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 3-methoxy-N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
PubChem CID56646443
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name3-methoxy-N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
SMILESCCCC[C@@H](C=O)NC(=O)[C@H](C)NC(=O)C(Cc1ccccc1)NC(=O)c1cccc(OC)c1
InChIInChI=1S/C26H33N3O5/c1-4-5-13-21(17-30)28-24(31)18(2)27-26(33)23(15-19-10-7-6-8-11-19)29-25(32)20-12-9-14-22(16-20)34-3/h6-12,14,16-18,21,23H,4-5,13,15H2,1-3H3,(H,27,33)(H,28,31)(H,29,32)/t18-,21-,23?/m0/s1
InChIKeyMWMZKBWUVMVLHT-FJOSRBEHSA-N
XLogP2.41
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide?
The IUPAC name of 3-methoxy-N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide (CID 56646443) is 3-methoxy-N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for 3-methoxy-N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for 3-methoxy-N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide is CCCC[C@@H](C=O)NC(=O)[C@H](C)NC(=O)C(Cc1ccccc1)NC(=O)c1cccc(OC)c1.
What is the InChIKey of 3-methoxy-N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide?
The InChIKey is MWMZKBWUVMVLHT-FJOSRBEHSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-4-5-13-21(17-30)28-24(31)18(2)27-26(33)23(15-19-10-7-6-8-11-19)29-25(32)20-12-9-14-22(16-20)34-3/h6-12,14,16-18,21,23H,4-5,13,15H2,1-3H3,(H,27,33)(H,28,31)(H,29,32)/t18-,21-,23?/m0/s1.
What are the key properties of 3-methoxy-N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide?
3-methoxy-N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide has a molecular weight of 467.57 g/mol, XLogP of 2.41, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 56646443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).