1-O-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl] 2-O-methyl 6-phenylmethoxyindole-1,2-dicarboxylate

C41H50N6O10 — CID 138706364

About 1-O-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl] 2-O-methyl 6-phenylmethoxyindole-1,2-dicarboxylate

1-O-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl] 2-O-methyl 6-phenylmethoxyindole-1,2-dicarboxylate (PubChem CID 138706364) has the molecular formula C41H50N6O10 and a molecular weight of 786.88 g/mol. Its IUPAC name is 1-O-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl] 2-O-methyl 6-phenylmethoxyindole-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl] 2-O-methyl 6-phenylmethoxyindole-1,2-dicarboxylate
• PubChem CID: 138706364
• Molecular Formula: C41H50N6O10
• Molecular Weight: 786.88 g/mol
• Exact Mass: 786.36
• IUPAC Name: 1-O-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl] 2-O-methyl 6-phenylmethoxyindole-1,2-dicarboxylate
• SMILES: COC(=O)c1cc2ccc(OCc3ccccc3)cc2n1C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1
• InChI: InChI=1S/C41H50N6O10/c1-25(2)34(46-39(52)57-41(3,4)5)36(49)45-31(13-10-20-43-38(42)51)35(48)44-29-17-14-27(15-18-29)24-56-40(53)47-32-22-30(55-23-26-11-8-7-9-12-26)19-16-28(32)21-33(47)37(50)54-6/h7-9,11-12,14-19,21-22,25,31,34H,10,13,20,23-24H2,1-6H3,(H,44,48)(H,45,49)(H,46,52)(H3,42,43,51)
• InChIKey: VDAROGLGILXTOG-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 218.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.88
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 1-O-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl] 2-O-methyl 6-phenylmethoxyindole-1,2-dicarboxylate?

The IUPAC name of 1-O-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl] 2-O-methyl 6-phenylmethoxyindole-1,2-dicarboxylate (CID 138706364) is 1-O-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl] 2-O-methyl 6-phenylmethoxyindole-1,2-dicarboxylate.

What is the SMILES notation for 1-O-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl] 2-O-methyl 6-phenylmethoxyindole-1,2-dicarboxylate?

The canonical SMILES for 1-O-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl] 2-O-methyl 6-phenylmethoxyindole-1,2-dicarboxylate is COC(=O)c1cc2ccc(OCc3ccccc3)cc2n1C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1.

What is the InChIKey of 1-O-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl] 2-O-methyl 6-phenylmethoxyindole-1,2-dicarboxylate?

The InChIKey is VDAROGLGILXTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N6O10/c1-25(2)34(46-39(52)57-41(3,4)5)36(49)45-31(13-10-20-43-38(42)51)35(48)44-29-17-14-27(15-18-29)24-56-40(53)47-32-22-30(55-23-26-11-8-7-9-12-26)19-16-28(32)21-33(47)37(50)54-6/h7-9,11-12,14-19,21-22,25,31,34H,10,13,20,23-24H2,1-6H3,(H,44,48)(H,45,49)(H,46,52)(H3,42,43,51).

What are the key properties of 1-O-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl] 2-O-methyl 6-phenylmethoxyindole-1,2-dicarboxylate?

1-O-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl] 2-O-methyl 6-phenylmethoxyindole-1,2-dicarboxylate has a molecular weight of 786.88 g/mol, XLogP of 5.61, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl] 2-O-methyl 6-phenylmethoxyindole-1,2-dicarboxylate is sourced from PubChem (CID 138706364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).