N-[(3S,6R)-9-(carbamoylamino)-6-[[(2R)-1-deuteriopropan-2-yl]carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2-chloroacetyl)amino]benzamide

C24H36ClN5O5 — CID 161168026

About N-[(3S,6R)-9-(carbamoylamino)-6-[[(2R)-1-deuteriopropan-2-yl]carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2-chloroacetyl)amino]benzamide

N-[(3S,6R)-9-(carbamoylamino)-6-[[(2R)-1-deuteriopropan-2-yl]carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2-chloroacetyl)amino]benzamide (PubChem CID 161168026) has the molecular formula C24H36ClN5O5 and a molecular weight of 511.04 g/mol. Its IUPAC name is N-[(3S,6R)-9-(carbamoylamino)-6-[[(2R)-1-deuteriopropan-2-yl]carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2-chloroacetyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[(3S,6R)-9-(carbamoylamino)-6-[[(2R)-1-deuteriopropan-2-yl]carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2-chloroacetyl)amino]benzamide
• PubChem CID: 161168026
• Molecular Formula: C24H36ClN5O5
• Molecular Weight: 511.04 g/mol
• Exact Mass: 510.25
• IUPAC Name: N-[(3S,6R)-9-(carbamoylamino)-6-[[(2R)-1-deuteriopropan-2-yl]carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2-chloroacetyl)amino]benzamide
• SMILES: [2H]C[C@@H](C)NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)c1ccc(NC(=O)CCl)cc1)C(C)C
• InChI: InChI=1S/C24H36ClN5O5/c1-14(2)21(30-22(33)16-7-9-18(10-8-16)29-20(32)13-25)19(31)12-17(23(34)28-15(3)4)6-5-11-27-24(26)35/h7-10,14-15,17,21H,5-6,11-13H2,1-4H3,(H,28,34)(H,29,32)(H,30,33)(H3,26,27,35)/t17-,21+/m1/s1/i3D/t15-,17+,21-/m0
• InChIKey: UQUSBSJHKRDKTK-ZOEIVJDUSA-N
• XLogP: 2.17
• TPSA: 159.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.04
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-9-(carbamoylamino)-6-[[(2R)-1-deuteriopropan-2-yl]carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2-chloroacetyl)amino]benzamide?

The IUPAC name of N-[(3S,6R)-9-(carbamoylamino)-6-[[(2R)-1-deuteriopropan-2-yl]carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2-chloroacetyl)amino]benzamide (CID 161168026) is N-[(3S,6R)-9-(carbamoylamino)-6-[[(2R)-1-deuteriopropan-2-yl]carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2-chloroacetyl)amino]benzamide.

What is the SMILES notation for N-[(3S,6R)-9-(carbamoylamino)-6-[[(2R)-1-deuteriopropan-2-yl]carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2-chloroacetyl)amino]benzamide?

The canonical SMILES for N-[(3S,6R)-9-(carbamoylamino)-6-[[(2R)-1-deuteriopropan-2-yl]carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2-chloroacetyl)amino]benzamide is [2H]C[C@@H](C)NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)c1ccc(NC(=O)CCl)cc1)C(C)C.

What is the InChIKey of N-[(3S,6R)-9-(carbamoylamino)-6-[[(2R)-1-deuteriopropan-2-yl]carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2-chloroacetyl)amino]benzamide?

The InChIKey is UQUSBSJHKRDKTK-ZOEIVJDUSA-N. The full InChI is InChI=1S/C24H36ClN5O5/c1-14(2)21(30-22(33)16-7-9-18(10-8-16)29-20(32)13-25)19(31)12-17(23(34)28-15(3)4)6-5-11-27-24(26)35/h7-10,14-15,17,21H,5-6,11-13H2,1-4H3,(H,28,34)(H,29,32)(H,30,33)(H3,26,27,35)/t17-,21+/m1/s1/i3D/t15-,17+,21-/m0.

What are the key properties of N-[(3S,6R)-9-(carbamoylamino)-6-[[(2R)-1-deuteriopropan-2-yl]carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2-chloroacetyl)amino]benzamide?

N-[(3S,6R)-9-(carbamoylamino)-6-[[(2R)-1-deuteriopropan-2-yl]carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2-chloroacetyl)amino]benzamide has a molecular weight of 511.04 g/mol, XLogP of 2.17, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6R)-9-(carbamoylamino)-6-[[(2R)-1-deuteriopropan-2-yl]carbamoyl]-2-methyl-4-oxononan-3-yl]-4-[(2-chloroacetyl)amino]benzamide is sourced from PubChem (CID 161168026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).