[(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

C51H55Cl2N6O11P — CID 118254490

About [(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

[(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate (PubChem CID 118254490) has the molecular formula C51H55Cl2N6O11P and a molecular weight of 1029.91 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
• PubChem CID: 118254490
• Molecular Formula: C51H55Cl2N6O11P
• Molecular Weight: 1029.91 g/mol
• Exact Mass: 1028.30
• IUPAC Name: [(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
• SMILES: CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(O)O)c3ccccc43)(C1)C2
• InChI: InChI=1S/C51H55Cl2N6O11P/c1-28(2)45(56-40(60)15-5-4-10-18-57-41(61)16-17-42(57)62)47(64)54-29(3)46(63)55-36-19-37-43(34-13-8-6-11-32(34)36)30(21-52)23-58(37)48(65)50-25-51(26-50,27-50)49(66)59-24-31(22-53)44-35-14-9-7-12-33(35)39(20-38(44)59)70-71(67,68)69/h6-9,11-14,16-17,19-20,28-31,45H,4-5,10,15,18,21-27H2,1-3H3,(H,54,64)(H,55,63)(H,56,60)(H2,67,68,69)/t29-,30+,31+,45-,50?,51?/m0/s1
• InChIKey: IUNFOLFNRMVBDI-ULYAVQEASA-N
• XLogP: 6.74
• TPSA: 232.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.91
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?

The IUPAC name of [(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate (CID 118254490) is [(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate.

What is the SMILES notation for [(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?

The canonical SMILES for [(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(O)O)c3ccccc43)(C1)C2.

What is the InChIKey of [(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?

The InChIKey is IUNFOLFNRMVBDI-ULYAVQEASA-N. The full InChI is InChI=1S/C51H55Cl2N6O11P/c1-28(2)45(56-40(60)15-5-4-10-18-57-41(61)16-17-42(57)62)47(64)54-29(3)46(63)55-36-19-37-43(34-13-8-6-11-32(34)36)30(21-52)23-58(37)48(65)50-25-51(26-50,27-50)49(66)59-24-31(22-53)44-35-14-9-7-12-33(35)39(20-38(44)59)70-71(67,68)69/h6-9,11-14,16-17,19-20,28-31,45H,4-5,10,15,18,21-27H2,1-3H3,(H,54,64)(H,55,63)(H,56,60)(H2,67,68,69)/t29-,30+,31+,45-,50?,51?/m0/s1.

What are the key properties of [(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?

[(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate has a molecular weight of 1029.91 g/mol, XLogP of 6.74, 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-[(1S)-1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate is sourced from PubChem (CID 118254490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).