benzyl (3R)-3-[[(4S)-1-[[(2S)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate

C30H40N4O6 — CID 158765765

About benzyl (3R)-3-[[(4S)-1-[[(2S)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate

benzyl (3R)-3-[[(4S)-1-[[(2S)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate (PubChem CID 158765765) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is benzyl (3R)-3-[[(4S)-1-[[(2S)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate.

Molecular Properties

• Compound Name: benzyl (3R)-3-[[(4S)-1-[[(2S)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate
• PubChem CID: 158765765
• Molecular Formula: C30H40N4O6
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.29
• IUPAC Name: benzyl (3R)-3-[[(4S)-1-[[(2S)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate
• SMILES: CC[C@H](C)C(NC(=O)[C@@H](CC(=O)OCc1ccccc1)CC(C)C)C(=O)C(=O)N[C@@H](Cc1ccncc1)C(N)=O
• InChI: InChI=1S/C30H40N4O6/c1-5-20(4)26(27(36)30(39)33-24(28(31)37)16-21-11-13-32-14-12-21)34-29(38)23(15-19(2)3)17-25(35)40-18-22-9-7-6-8-10-22/h6-14,19-20,23-24,26H,5,15-18H2,1-4H3,(H2,31,37)(H,33,39)(H,34,38)/t20-,23+,24-,26?/m0/s1
• InChIKey: IPFVPLCMETVRBT-WCBRJXBRSA-N
• XLogP: 2.49
• TPSA: 157.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[[(4S)-1-[[(2S)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate?

The IUPAC name of benzyl (3R)-3-[[(4S)-1-[[(2S)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate (CID 158765765) is benzyl (3R)-3-[[(4S)-1-[[(2S)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate.

What is the SMILES notation for benzyl (3R)-3-[[(4S)-1-[[(2S)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate?

The canonical SMILES for benzyl (3R)-3-[[(4S)-1-[[(2S)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate is CC[C@H](C)C(NC(=O)[C@@H](CC(=O)OCc1ccccc1)CC(C)C)C(=O)C(=O)N[C@@H](Cc1ccncc1)C(N)=O.

What is the InChIKey of benzyl (3R)-3-[[(4S)-1-[[(2S)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate?

The InChIKey is IPFVPLCMETVRBT-WCBRJXBRSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-5-20(4)26(27(36)30(39)33-24(28(31)37)16-21-11-13-32-14-12-21)34-29(38)23(15-19(2)3)17-25(35)40-18-22-9-7-6-8-10-22/h6-14,19-20,23-24,26H,5,15-18H2,1-4H3,(H2,31,37)(H,33,39)(H,34,38)/t20-,23+,24-,26?/m0/s1.

What are the key properties of benzyl (3R)-3-[[(4S)-1-[[(2S)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate?

benzyl (3R)-3-[[(4S)-1-[[(2S)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate has a molecular weight of 552.67 g/mol, XLogP of 2.49, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R)-3-[[(4S)-1-[[(2S)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate is sourced from PubChem (CID 158765765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).