[N'-[6-[[3-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid

C25H47N7O8 — CID 22873319

About [N'-[6-[[3-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid

[N'-[6-[[3-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (PubChem CID 22873319) has the molecular formula C25H47N7O8 and a molecular weight of 573.69 g/mol. Its IUPAC name is [N'-[6-[[3-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.

Molecular Properties

• Compound Name: [N'-[6-[[3-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
• PubChem CID: 22873319
• Molecular Formula: C25H47N7O8
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.35
• IUPAC Name: [N'-[6-[[3-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
• SMILES: C[C@H](CCNCCCCNC(=O)CC(=O)NCCCCCC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C)NC(=O)O
• InChI: InChI=1S/C25H47N7O8/c1-18(30-22(35)36)11-16-26-12-9-10-14-28-20(34)17-19(33)27-13-7-5-6-8-15-29-21(31-23(37)38)32-24(39)40-25(2,3)4/h18,26,30H,5-17H2,1-4H3,(H,27,33)(H,28,34)(H,35,36)(H,37,38)(H2,29,31,32,39)/t18-/m1/s1
• InChIKey: SVRCQLAUMPIANJ-GOSISDBHSA-N
• XLogP: 1.73
• TPSA: 219.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [N'-[6-[[3-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

The IUPAC name of [N'-[6-[[3-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (CID 22873319) is [N'-[6-[[3-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.

What is the SMILES notation for [N'-[6-[[3-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

The canonical SMILES for [N'-[6-[[3-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is C[C@H](CCNCCCCNC(=O)CC(=O)NCCCCCC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C)NC(=O)O.

What is the InChIKey of [N'-[6-[[3-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

The InChIKey is SVRCQLAUMPIANJ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H47N7O8/c1-18(30-22(35)36)11-16-26-12-9-10-14-28-20(34)17-19(33)27-13-7-5-6-8-15-29-21(31-23(37)38)32-24(39)40-25(2,3)4/h18,26,30H,5-17H2,1-4H3,(H,27,33)(H,28,34)(H,35,36)(H,37,38)(H2,29,31,32,39)/t18-/m1/s1.

What are the key properties of [N'-[6-[[3-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

[N'-[6-[[3-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid has a molecular weight of 573.69 g/mol, XLogP of 1.73, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [N'-[6-[[3-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is sourced from PubChem (CID 22873319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).