N-(4-aminophenyl)-4-[[5-[(1S)-1-(chloromethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]amino]-1-methylpyrrole-2-carboxamide

C36H40ClN5O9 — CID 171802209

About N-(4-aminophenyl)-4-[[5-[(1S)-1-(chloromethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]amino]-1-methylpyrrole-2-carboxamide

N-(4-aminophenyl)-4-[[5-[(1S)-1-(chloromethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]amino]-1-methylpyrrole-2-carboxamide (PubChem CID 171802209) has the molecular formula C36H40ClN5O9 and a molecular weight of 722.20 g/mol. Its IUPAC name is N-(4-aminophenyl)-4-[[5-[(1S)-1-(chloromethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]amino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-aminophenyl)-4-[[5-[(1S)-1-(chloromethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]amino]-1-methylpyrrole-2-carboxamide
• PubChem CID: 171802209
• Molecular Formula: C36H40ClN5O9
• Molecular Weight: 722.20 g/mol
• Exact Mass: 721.25
• IUPAC Name: N-(4-aminophenyl)-4-[[5-[(1S)-1-(chloromethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]amino]-1-methylpyrrole-2-carboxamide
• SMILES: Cn1cc(NC(=O)CCCC(=O)N2C[C@@H](CCl)c3c2cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc32)cc1C(=O)Nc1ccc(N)cc1
• InChI: InChI=1S/C36H40ClN5O9/c1-41-17-22(13-26(41)35(49)40-21-11-9-20(38)10-12-21)39-29(44)7-4-8-30(45)42-16-19(15-37)31-24-6-3-2-5-23(24)27(14-25(31)42)50-36-34(48)33(47)32(46)28(18-43)51-36/h2-3,5-6,9-14,17,19,28,32-34,36,43,46-48H,4,7-8,15-16,18,38H2,1H3,(H,39,44)(H,40,49)/t19-,28-,32+,33+,34-,36+/m1/s1
• InChIKey: IRQMGQCNAQDYHK-HBWXKZMLSA-N
• XLogP: 2.67
• TPSA: 208.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.20
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-4-[[5-[(1S)-1-(chloromethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]amino]-1-methylpyrrole-2-carboxamide?

The IUPAC name of N-(4-aminophenyl)-4-[[5-[(1S)-1-(chloromethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]amino]-1-methylpyrrole-2-carboxamide (CID 171802209) is N-(4-aminophenyl)-4-[[5-[(1S)-1-(chloromethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]amino]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for N-(4-aminophenyl)-4-[[5-[(1S)-1-(chloromethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]amino]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for N-(4-aminophenyl)-4-[[5-[(1S)-1-(chloromethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]amino]-1-methylpyrrole-2-carboxamide is Cn1cc(NC(=O)CCCC(=O)N2C[C@@H](CCl)c3c2cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc32)cc1C(=O)Nc1ccc(N)cc1.

What is the InChIKey of N-(4-aminophenyl)-4-[[5-[(1S)-1-(chloromethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]amino]-1-methylpyrrole-2-carboxamide?

The InChIKey is IRQMGQCNAQDYHK-HBWXKZMLSA-N. The full InChI is InChI=1S/C36H40ClN5O9/c1-41-17-22(13-26(41)35(49)40-21-11-9-20(38)10-12-21)39-29(44)7-4-8-30(45)42-16-19(15-37)31-24-6-3-2-5-23(24)27(14-25(31)42)50-36-34(48)33(47)32(46)28(18-43)51-36/h2-3,5-6,9-14,17,19,28,32-34,36,43,46-48H,4,7-8,15-16,18,38H2,1H3,(H,39,44)(H,40,49)/t19-,28-,32+,33+,34-,36+/m1/s1.

What are the key properties of N-(4-aminophenyl)-4-[[5-[(1S)-1-(chloromethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]amino]-1-methylpyrrole-2-carboxamide?

N-(4-aminophenyl)-4-[[5-[(1S)-1-(chloromethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]amino]-1-methylpyrrole-2-carboxamide has a molecular weight of 722.20 g/mol, XLogP of 2.67, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-aminophenyl)-4-[[5-[(1S)-1-(chloromethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]amino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 171802209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).