benzyl 3-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate

C28H43N5O7 — CID 148934307

About benzyl 3-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate

benzyl 3-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate (PubChem CID 148934307) has the molecular formula C28H43N5O7 and a molecular weight of 561.68 g/mol. Its IUPAC name is benzyl 3-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate.

Molecular Properties

• Compound Name: benzyl 3-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate
• PubChem CID: 148934307
• Molecular Formula: C28H43N5O7
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.32
• IUPAC Name: benzyl 3-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate
• SMILES: CCC(C)C(NC(=O)C(CC(=O)OCc1ccccc1)CC(C)C)C(=O)C(=O)NC(CCCNC(N)=O)C(N)=O
• InChI: InChI=1S/C28H43N5O7/c1-5-18(4)23(24(35)27(38)32-21(25(29)36)12-9-13-31-28(30)39)33-26(37)20(14-17(2)3)15-22(34)40-16-19-10-7-6-8-11-19/h6-8,10-11,17-18,20-21,23H,5,9,12-16H2,1-4H3,(H2,29,36)(H,32,38)(H,33,37)(H3,30,31,39)
• InChIKey: PMNZYSYPDJDKHU-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 199.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate?

The IUPAC name of benzyl 3-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate (CID 148934307) is benzyl 3-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate.

What is the SMILES notation for benzyl 3-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate?

The canonical SMILES for benzyl 3-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate is CCC(C)C(NC(=O)C(CC(=O)OCc1ccccc1)CC(C)C)C(=O)C(=O)NC(CCCNC(N)=O)C(N)=O.

What is the InChIKey of benzyl 3-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate?

The InChIKey is PMNZYSYPDJDKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5O7/c1-5-18(4)23(24(35)27(38)32-21(25(29)36)12-9-13-31-28(30)39)33-26(37)20(14-17(2)3)15-22(34)40-16-19-10-7-6-8-11-19/h6-8,10-11,17-18,20-21,23H,5,9,12-16H2,1-4H3,(H2,29,36)(H,32,38)(H,33,37)(H3,30,31,39).

What are the key properties of benzyl 3-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate?

benzyl 3-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate has a molecular weight of 561.68 g/mol, XLogP of 1.30, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate is sourced from PubChem (CID 148934307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).