3-[[3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]carbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamic acid

C30H47N5O9 — CID 174225049

About 3-[[3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]carbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamic acid

3-[[3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]carbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamic acid (PubChem CID 174225049) has the molecular formula C30H47N5O9 and a molecular weight of 621.73 g/mol. Its IUPAC name is 3-[[3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]carbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamic acid.

Molecular Properties

• Compound Name: 3-[[3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]carbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamic acid
• PubChem CID: 174225049
• Molecular Formula: C30H47N5O9
• Molecular Weight: 621.73 g/mol
• Exact Mass: 621.34
• IUPAC Name: 3-[[3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]carbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamic acid
• SMILES: CC(C)(C)OC(=O)NCCCCN(CCCNC(=O)OCC(Cc1c[nH]c2ccc(O)cc12)NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C30H47N5O9/c1-29(2,3)43-26(38)32-12-7-8-14-35(28(40)41)15-9-13-31-25(37)42-19-21(34-27(39)44-30(4,5)6)16-20-18-33-24-11-10-22(36)17-23(20)24/h10-11,17-18,21,33,36H,7-9,12-16,19H2,1-6H3,(H,31,37)(H,32,38)(H,34,39)(H,40,41)
• InChIKey: DJPJRSFGRUSVNF-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 191.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.73
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]carbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamic acid?

The IUPAC name of 3-[[3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]carbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamic acid (CID 174225049) is 3-[[3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]carbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamic acid.

What is the SMILES notation for 3-[[3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]carbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamic acid?

The canonical SMILES for 3-[[3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]carbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamic acid is CC(C)(C)OC(=O)NCCCCN(CCCNC(=O)OCC(Cc1c[nH]c2ccc(O)cc12)NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of 3-[[3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]carbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamic acid?

The InChIKey is DJPJRSFGRUSVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N5O9/c1-29(2,3)43-26(38)32-12-7-8-14-35(28(40)41)15-9-13-31-25(37)42-19-21(34-27(39)44-30(4,5)6)16-20-18-33-24-11-10-22(36)17-23(20)24/h10-11,17-18,21,33,36H,7-9,12-16,19H2,1-6H3,(H,31,37)(H,32,38)(H,34,39)(H,40,41).

What are the key properties of 3-[[3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]carbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamic acid?

3-[[3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]carbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamic acid has a molecular weight of 621.73 g/mol, XLogP of 4.71, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(5-hydroxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]carbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamic acid is sourced from PubChem (CID 174225049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).