[N-[6-[[2-[4-[3-(carboxyamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxycarbonylamino]acetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid

C29H53N7O11 — CID 173312349

About [N-[6-[[2-[4-[3-(carboxyamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxycarbonylamino]acetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid

[N-[6-[[2-[4-[3-(carboxyamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxycarbonylamino]acetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (PubChem CID 173312349) has the molecular formula C29H53N7O11 and a molecular weight of 675.78 g/mol. Its IUPAC name is [N-[6-[[2-[4-[3-(carboxyamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxycarbonylamino]acetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.

Molecular Properties

• Compound Name: [N-[6-[[2-[4-[3-(carboxyamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxycarbonylamino]acetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
• PubChem CID: 173312349
• Molecular Formula: C29H53N7O11
• Molecular Weight: 675.78 g/mol
• Exact Mass: 675.38
• IUPAC Name: [N-[6-[[2-[4-[3-(carboxyamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxycarbonylamino]acetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
• SMILES: [H]/N=C(\NC(=O)O)N(CCCCCCNC(=O)CNC(=O)OCCCCN(CCCNC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H53N7O11/c1-28(2,3)46-26(43)35(17-13-15-32-23(38)39)16-11-12-19-45-25(42)33-20-21(37)31-14-9-7-8-10-18-36(22(30)34-24(40)41)27(44)47-29(4,5)6/h32H,7-20H2,1-6H3,(H2,30,34)(H,31,37)(H,33,42)(H,38,39)(H,40,41)
• InChIKey: RPOQHXKPLCCYCV-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 249.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.78
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[2-[4-[3-(carboxyamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxycarbonylamino]acetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

The IUPAC name of [N-[6-[[2-[4-[3-(carboxyamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxycarbonylamino]acetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (CID 173312349) is [N-[6-[[2-[4-[3-(carboxyamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxycarbonylamino]acetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.

What is the SMILES notation for [N-[6-[[2-[4-[3-(carboxyamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxycarbonylamino]acetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

The canonical SMILES for [N-[6-[[2-[4-[3-(carboxyamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxycarbonylamino]acetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is [H]/N=C(\NC(=O)O)N(CCCCCCNC(=O)CNC(=O)OCCCCN(CCCNC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of [N-[6-[[2-[4-[3-(carboxyamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxycarbonylamino]acetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

The InChIKey is RPOQHXKPLCCYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53N7O11/c1-28(2,3)46-26(43)35(17-13-15-32-23(38)39)16-11-12-19-45-25(42)33-20-21(37)31-14-9-7-8-10-18-36(22(30)34-24(40)41)27(44)47-29(4,5)6/h32H,7-20H2,1-6H3,(H2,30,34)(H,31,37)(H,33,42)(H,38,39)(H,40,41).

What are the key properties of [N-[6-[[2-[4-[3-(carboxyamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxycarbonylamino]acetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

[N-[6-[[2-[4-[3-(carboxyamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxycarbonylamino]acetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid has a molecular weight of 675.78 g/mol, XLogP of 3.50, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [N-[6-[[2-[4-[3-(carboxyamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxycarbonylamino]acetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is sourced from PubChem (CID 173312349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).