[(1S)-1-(chloromethyl)-3-[3-[4-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

C51H48Cl2N5O11P — CID 123568205

About [(1S)-1-(chloromethyl)-3-[3-[4-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

[(1S)-1-(chloromethyl)-3-[3-[4-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate (PubChem CID 123568205) has the molecular formula C51H48Cl2N5O11P and a molecular weight of 1008.85 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-3-[3-[4-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(1S)-1-(chloromethyl)-3-[3-[4-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
• PubChem CID: 123568205
• Molecular Formula: C51H48Cl2N5O11P
• Molecular Weight: 1008.85 g/mol
• Exact Mass: 1007.25
• IUPAC Name: [(1S)-1-(chloromethyl)-3-[3-[4-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
• SMILES: O=C(CCCCCN1C(=O)C=CC1=O)NCCC(=O)Nc1cc(C=CC(=O)N2C[C@@H](CCl)c3c2cc(O)c2ccccc32)ccc1C=CC(=O)N1C[C@@H](CCl)c2c1cc(OP(=O)(O)O)c1ccccc21
• InChI: InChI=1S/C51H48Cl2N5O11P/c52-27-33-29-57(40-25-42(59)35-8-3-5-10-37(35)50(33)40)48(64)17-14-31-13-15-32(39(24-31)55-45(61)21-22-54-44(60)12-2-1-7-23-56-46(62)19-20-47(56)63)16-18-49(65)58-30-34(28-53)51-38-11-6-4-9-36(38)43(26-41(51)58)69-70(66,67)68/h3-6,8-11,13-20,24-26,33-34,59H,1-2,7,12,21-23,27-30H2,(H,54,60)(H,55,61)(H2,66,67,68)/t33-,34-/m1/s1
• InChIKey: FCRFTEDTWCTYPP-KKLWWLSJSA-N
• XLogP: 7.87
• TPSA: 223.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.85
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(chloromethyl)-3-[3-[4-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?

The IUPAC name of [(1S)-1-(chloromethyl)-3-[3-[4-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate (CID 123568205) is [(1S)-1-(chloromethyl)-3-[3-[4-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate.

What is the SMILES notation for [(1S)-1-(chloromethyl)-3-[3-[4-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?

The canonical SMILES for [(1S)-1-(chloromethyl)-3-[3-[4-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate is O=C(CCCCCN1C(=O)C=CC1=O)NCCC(=O)Nc1cc(C=CC(=O)N2C[C@@H](CCl)c3c2cc(O)c2ccccc32)ccc1C=CC(=O)N1C[C@@H](CCl)c2c1cc(OP(=O)(O)O)c1ccccc21.

What is the InChIKey of [(1S)-1-(chloromethyl)-3-[3-[4-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?

The InChIKey is FCRFTEDTWCTYPP-KKLWWLSJSA-N. The full InChI is InChI=1S/C51H48Cl2N5O11P/c52-27-33-29-57(40-25-42(59)35-8-3-5-10-37(35)50(33)40)48(64)17-14-31-13-15-32(39(24-31)55-45(61)21-22-54-44(60)12-2-1-7-23-56-46(62)19-20-47(56)63)16-18-49(65)58-30-34(28-53)51-38-11-6-4-9-36(38)43(26-41(51)58)69-70(66,67)68/h3-6,8-11,13-20,24-26,33-34,59H,1-2,7,12,21-23,27-30H2,(H,54,60)(H,55,61)(H2,66,67,68)/t33-,34-/m1/s1.

What are the key properties of [(1S)-1-(chloromethyl)-3-[3-[4-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?

[(1S)-1-(chloromethyl)-3-[3-[4-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate has a molecular weight of 1008.85 g/mol, XLogP of 7.87, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(chloromethyl)-3-[3-[4-[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate is sourced from PubChem (CID 123568205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).