3-amino-N-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]propanamide

C53H56Cl2N4O15 — CID 167030850

About 3-amino-N-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]propanamide

3-amino-N-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]propanamide (PubChem CID 167030850) has the molecular formula C53H56Cl2N4O15 and a molecular weight of 1059.95 g/mol. Its IUPAC name is 3-amino-N-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-amino-N-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]propanamide
• PubChem CID: 167030850
• Molecular Formula: C53H56Cl2N4O15
• Molecular Weight: 1059.95 g/mol
• Exact Mass: 1058.31
• IUPAC Name: 3-amino-N-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]propanamide
• SMILES: NCCC(=O)Nc1cc(/C=C/C(=O)N2C[C@@H](CCl)c3c2cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc32)ccc1/C=C/C(=O)N1C[C@@H](CCl)c2c1cc(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccccc21
• InChI: InChI=1S/C53H56Cl2N4O15/c54-20-28-22-58(35-18-37(30-5-1-3-7-32(30)44(28)35)71-52-50(69)48(67)46(65)39(24-60)73-52)42(63)13-10-26-9-11-27(34(17-26)57-41(62)15-16-56)12-14-43(64)59-23-29(21-55)45-33-8-4-2-6-31(33)38(19-36(45)59)72-53-51(70)49(68)47(66)40(25-61)74-53/h1-14,17-19,28-29,39-40,46-53,60-61,65-70H,15-16,20-25,56H2,(H,57,62)/b13-10+,14-12+/t28-,29-,39-,40-,46+,47+,48+,49+,50-,51-,52-,53-/m1/s1
• InChIKey: IYDYDIKXYQNMBC-JJVVDXAFSA-N
• XLogP: 2.40
• TPSA: 294.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.95
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]propanamide?

The IUPAC name of 3-amino-N-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]propanamide (CID 167030850) is 3-amino-N-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]propanamide.

What is the SMILES notation for 3-amino-N-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]propanamide?

The canonical SMILES for 3-amino-N-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]propanamide is NCCC(=O)Nc1cc(/C=C/C(=O)N2C[C@@H](CCl)c3c2cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc32)ccc1/C=C/C(=O)N1C[C@@H](CCl)c2c1cc(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccccc21.

What is the InChIKey of 3-amino-N-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]propanamide?

The InChIKey is IYDYDIKXYQNMBC-JJVVDXAFSA-N. The full InChI is InChI=1S/C53H56Cl2N4O15/c54-20-28-22-58(35-18-37(30-5-1-3-7-32(30)44(28)35)71-52-50(69)48(67)46(65)39(24-60)73-52)42(63)13-10-26-9-11-27(34(17-26)57-41(62)15-16-56)12-14-43(64)59-23-29(21-55)45-33-8-4-2-6-31(33)38(19-36(45)59)72-53-51(70)49(68)47(66)40(25-61)74-53/h1-14,17-19,28-29,39-40,46-53,60-61,65-70H,15-16,20-25,56H2,(H,57,62)/b13-10+,14-12+/t28-,29-,39-,40-,46+,47+,48+,49+,50-,51-,52-,53-/m1/s1.

What are the key properties of 3-amino-N-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]propanamide?

3-amino-N-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]propanamide has a molecular weight of 1059.95 g/mol, XLogP of 2.40, 15 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]propanamide is sourced from PubChem (CID 167030850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).