methyl 6-[[1-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate

C38H47N5O9 — CID 146613550

About methyl 6-[[1-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate

methyl 6-[[1-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate (PubChem CID 146613550) has the molecular formula C38H47N5O9 and a molecular weight of 717.82 g/mol. Its IUPAC name is methyl 6-[[1-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate.

Molecular Properties

• Compound Name: methyl 6-[[1-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
• PubChem CID: 146613550
• Molecular Formula: C38H47N5O9
• Molecular Weight: 717.82 g/mol
• Exact Mass: 717.34
• IUPAC Name: methyl 6-[[1-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
• SMILES: CNc1cc(OCc2cc(CO)cc(NC(=O)C(C)NC(=O)C(C)NC(=O)CCCCC(=O)OC)c2)c(OC)cc1C(=O)N1CCc2ccccc21
• InChI: InChI=1S/C38H47N5O9/c1-23(40-34(45)12-8-9-13-35(46)51-5)36(47)41-24(2)37(48)42-28-17-25(21-44)16-26(18-28)22-52-33-20-30(39-3)29(19-32(33)50-4)38(49)43-15-14-27-10-6-7-11-31(27)43/h6-7,10-11,16-20,23-24,39,44H,8-9,12-15,21-22H2,1-5H3,(H,40,45)(H,41,47)(H,42,48)
• InChIKey: RDBNATMNGATSGE-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 184.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.82
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[1-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate?

The IUPAC name of methyl 6-[[1-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate (CID 146613550) is methyl 6-[[1-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate.

What is the SMILES notation for methyl 6-[[1-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate?

The canonical SMILES for methyl 6-[[1-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate is CNc1cc(OCc2cc(CO)cc(NC(=O)C(C)NC(=O)C(C)NC(=O)CCCCC(=O)OC)c2)c(OC)cc1C(=O)N1CCc2ccccc21.

What is the InChIKey of methyl 6-[[1-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate?

The InChIKey is RDBNATMNGATSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O9/c1-23(40-34(45)12-8-9-13-35(46)51-5)36(47)41-24(2)37(48)42-28-17-25(21-44)16-26(18-28)22-52-33-20-30(39-3)29(19-32(33)50-4)38(49)43-15-14-27-10-6-7-11-31(27)43/h6-7,10-11,16-20,23-24,39,44H,8-9,12-15,21-22H2,1-5H3,(H,40,45)(H,41,47)(H,42,48).

What are the key properties of methyl 6-[[1-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate?

methyl 6-[[1-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate has a molecular weight of 717.82 g/mol, XLogP of 3.69, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[1-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate is sourced from PubChem (CID 146613550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).