[(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

C54H62ClN8O12P — CID 89256580

About [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

[(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate (PubChem CID 89256580) has the molecular formula C54H62ClN8O12P and a molecular weight of 1081.56 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
• PubChem CID: 89256580
• Molecular Formula: C54H62ClN8O12P
• Molecular Weight: 1081.56 g/mol
• Exact Mass: 1080.39
• IUPAC Name: [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
• SMILES: CC(C)C[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OP(=O)(O)O)c4ccccc54)cc3c2)cc1
• InChI: InChI=1S/C54H62ClN8O12P/c1-30(2)23-41(60-46(64)13-7-6-10-22-62-47(65)20-21-48(62)66)52(69)56-32(5)50(67)61-42(24-31(3)4)53(70)57-36-16-14-33(15-17-36)51(68)58-37-18-19-40-34(25-37)26-43(59-40)54(71)63-29-35(28-55)49-39-12-9-8-11-38(39)45(27-44(49)63)75-76(72,73)74/h8-9,11-12,14-21,25-27,30-32,35,41-42,59H,6-7,10,13,22-24,28-29H2,1-5H3,(H,56,69)(H,57,70)(H,58,68)(H,60,64)(H,61,67)(H2,72,73,74)/t32-,35+,41-,42-/m0/s1
• InChIKey: WMNWAKDYZRICCO-KKRPVMLCSA-N
• XLogP: 7.02
• TPSA: 285.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.56
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?

The IUPAC name of [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate (CID 89256580) is [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate.

What is the SMILES notation for [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?

The canonical SMILES for [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate is CC(C)C[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OP(=O)(O)O)c4ccccc54)cc3c2)cc1.

What is the InChIKey of [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?

The InChIKey is WMNWAKDYZRICCO-KKRPVMLCSA-N. The full InChI is InChI=1S/C54H62ClN8O12P/c1-30(2)23-41(60-46(64)13-7-6-10-22-62-47(65)20-21-48(62)66)52(69)56-32(5)50(67)61-42(24-31(3)4)53(70)57-36-16-14-33(15-17-36)51(68)58-37-18-19-40-34(25-37)26-43(59-40)54(71)63-29-35(28-55)49-39-12-9-8-11-38(39)45(27-44(49)63)75-76(72,73)74/h8-9,11-12,14-21,25-27,30-32,35,41-42,59H,6-7,10,13,22-24,28-29H2,1-5H3,(H,56,69)(H,57,70)(H,58,68)(H,60,64)(H,61,67)(H2,72,73,74)/t32-,35+,41-,42-/m0/s1.

What are the key properties of [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?

[(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate has a molecular weight of 1081.56 g/mol, XLogP of 7.02, 23 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate is sourced from PubChem (CID 89256580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).