4-(aminomethyl)-N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide

C25H33N3O4 — CID 11743922

IUPAC4-(aminomethyl)-N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(CN)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO
InChIInChI=1S/C25H33N3O4/c1-17(2)14-22(28-24(31)20-11-8-19(15-26)9-12-20)25(32)27-21(23(30)16-29)13-10-18-6-4-3-5-7-18/h3-9,11-12,17,21-22,29H,10,13-16,26H2,1-2H3,(H,27,32)(H,28,31)/t21-,22-/m0/s1
InChIKeyLLNRGZBDXFVPFY-VXKWHMMOSA-N
MW439.56 g/mol
LogP1.97
Rot. Bonds12

About 4-(aminomethyl)-N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide

4-(aminomethyl)-N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 11743922) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
PubChem CID11743922
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name4-(aminomethyl)-N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(CN)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO
InChIInChI=1S/C25H33N3O4/c1-17(2)14-22(28-24(31)20-11-8-19(15-26)9-12-20)25(32)27-21(23(30)16-29)13-10-18-6-4-3-5-7-18/h3-9,11-12,17,21-22,29H,10,13-16,26H2,1-2H3,(H,27,32)(H,28,31)/t21-,22-/m0/s1
InChIKeyLLNRGZBDXFVPFY-VXKWHMMOSA-N
XLogP1.97
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide?
The IUPAC name of 4-(aminomethyl)-N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide (CID 11743922) is 4-(aminomethyl)-N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 4-(aminomethyl)-N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide is CC(C)C[C@H](NC(=O)c1ccc(CN)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO.
What is the InChIKey of 4-(aminomethyl)-N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is LLNRGZBDXFVPFY-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-17(2)14-22(28-24(31)20-11-8-19(15-26)9-12-20)25(32)27-21(23(30)16-29)13-10-18-6-4-3-5-7-18/h3-9,11-12,17,21-22,29H,10,13-16,26H2,1-2H3,(H,27,32)(H,28,31)/t21-,22-/m0/s1.
What are the key properties of 4-(aminomethyl)-N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide?
4-(aminomethyl)-N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 439.56 g/mol, XLogP of 1.97, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 11743922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).