1-[6-[[(2S)-1-[[(2S)-1-[[(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium

C51H56Cl2N6O11PSY- — CID 140681944

About 1-[6-[[(2S)-1-[[(2S)-1-[[(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium

1-[6-[[(2S)-1-[[(2S)-1-[[(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium (PubChem CID 140681944) has the molecular formula C51H56Cl2N6O11PSY- and a molecular weight of 1151.89 g/mol. Its IUPAC name is 1-[6-[[(2S)-1-[[(2S)-1-[[(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium.

Molecular Properties

• Compound Name: 1-[6-[[(2S)-1-[[(2S)-1-[[(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium
• PubChem CID: 140681944
• Molecular Formula: C51H56Cl2N6O11PSY-
• Molecular Weight: 1151.89 g/mol
• Exact Mass: 1150.19
• IUPAC Name: 1-[6-[[(2S)-1-[[(2S)-1-[[(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium
• SMILES: CC(C)[C@H](NC(=O)CCCCCN1C(=O)CC([S-])C1=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.[Y]
• InChI: InChI=1S/C51H57Cl2N6O11PS.Y/c1-27(2)44(56-40(60)15-5-4-10-16-57-41(61)19-39(72)47(57)64)46(63)54-28(3)45(62)55-35-17-36-42(33-13-8-6-11-31(33)35)29(20-52)22-58(36)48(65)50-24-51(25-50,26-50)49(66)59-23-30(21-53)43-34-14-9-7-12-32(34)38(18-37(43)59)70-71(67,68)69;/h6-9,11-14,17-18,27-30,39,44,72H,4-5,10,15-16,19-26H2,1-3H3,(H,54,63)(H,55,62)(H,56,60)(H2,67,68,69);/p-1/t28-,29+,30+,39?,44-,50?,51?;/m0./s1
• InChIKey: AGSDQJKPNJGVDB-RLEWIDJLSA-M
• XLogP: 6.49
• TPSA: 232.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1151.89
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(2S)-1-[[(2S)-1-[[(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium?

The IUPAC name of 1-[6-[[(2S)-1-[[(2S)-1-[[(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium (CID 140681944) is 1-[6-[[(2S)-1-[[(2S)-1-[[(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium.

What is the SMILES notation for 1-[6-[[(2S)-1-[[(2S)-1-[[(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium?

The canonical SMILES for 1-[6-[[(2S)-1-[[(2S)-1-[[(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium is CC(C)[C@H](NC(=O)CCCCCN1C(=O)CC([S-])C1=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.[Y].

What is the InChIKey of 1-[6-[[(2S)-1-[[(2S)-1-[[(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium?

The InChIKey is AGSDQJKPNJGVDB-RLEWIDJLSA-M. The full InChI is InChI=1S/C51H57Cl2N6O11PS.Y/c1-27(2)44(56-40(60)15-5-4-10-16-57-41(61)19-39(72)47(57)64)46(63)54-28(3)45(62)55-35-17-36-42(33-13-8-6-11-31(33)35)29(20-52)22-58(36)48(65)50-24-51(25-50,26-50)49(66)59-23-30(21-53)43-34-14-9-7-12-32(34)38(18-37(43)59)70-71(67,68)69;/h6-9,11-14,17-18,27-30,39,44,72H,4-5,10,15-16,19-26H2,1-3H3,(H,54,63)(H,55,62)(H,56,60)(H2,67,68,69);/p-1/t28-,29+,30+,39?,44-,50?,51?;/m0./s1.

What are the key properties of 1-[6-[[(2S)-1-[[(2S)-1-[[(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium?

1-[6-[[(2S)-1-[[(2S)-1-[[(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium has a molecular weight of 1151.89 g/mol, XLogP of 6.49, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[(2S)-1-[[(2S)-1-[[(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium is sourced from PubChem (CID 140681944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).