(2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate

C29H41N9O7 — CID 162650678

About (2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate

(2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 162650678) has the molecular formula C29H41N9O7 and a molecular weight of 627.70 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 162650678
• Molecular Formula: C29H41N9O7
• Molecular Weight: 627.70 g/mol
• Exact Mass: 627.31
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate
• SMILES: [N-]=[N+]=NCCCC[C@H](NC(=O)CCCCCNC(=O)c1ccc(CN2CCN(C(=O)ON3C(=O)CCC3=O)CC2)cc1)C(N)=O
• InChI: InChI=1S/C29H41N9O7/c30-27(42)23(6-3-5-15-33-35-31)34-24(39)7-2-1-4-14-32-28(43)22-10-8-21(9-11-22)20-36-16-18-37(19-17-36)29(44)45-38-25(40)12-13-26(38)41/h8-11,23H,1-7,12-20H2,(H2,30,42)(H,32,43)(H,34,39)/t23-/m0/s1
• InChIKey: GUZLEZSUDQZFKB-QHCPKHFHSA-N
• XLogP: 1.75
• TPSA: 220.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.70
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate (CID 162650678) is (2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate is [N-]=[N+]=NCCCC[C@H](NC(=O)CCCCCNC(=O)c1ccc(CN2CCN(C(=O)ON3C(=O)CCC3=O)CC2)cc1)C(N)=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is GUZLEZSUDQZFKB-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H41N9O7/c30-27(42)23(6-3-5-15-33-35-31)34-24(39)7-2-1-4-14-32-28(43)22-10-8-21(9-11-22)20-36-16-18-37(19-17-36)29(44)45-38-25(40)12-13-26(38)41/h8-11,23H,1-7,12-20H2,(H2,30,42)(H,32,43)(H,34,39)/t23-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate?

(2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 627.70 g/mol, XLogP of 1.75, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-[[(2S)-1-amino-6-azido-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 162650678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).