1-[6-[[1-[[5-(carbamoylamino)-1-[4-[[2-[[2-[1-(chloromethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium

C61H72ClN10O18SY- — CID 156672915

About 1-[6-[[1-[[5-(carbamoylamino)-1-[4-[[2-[[2-[1-(chloromethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium

1-[6-[[1-[[5-(carbamoylamino)-1-[4-[[2-[[2-[1-(chloromethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium (PubChem CID 156672915) has the molecular formula C61H72ClN10O18SY- and a molecular weight of 1389.72 g/mol. Its IUPAC name is 1-[6-[[1-[[5-(carbamoylamino)-1-[4-[[2-[[2-[1-(chloromethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium.

Molecular Properties

• Compound Name: 1-[6-[[1-[[5-(carbamoylamino)-1-[4-[[2-[[2-[1-(chloromethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium
• PubChem CID: 156672915
• Molecular Formula: C61H72ClN10O18SY-
• Molecular Weight: 1389.72 g/mol
• Exact Mass: 1388.35
• IUPAC Name: 1-[6-[[1-[[5-(carbamoylamino)-1-[4-[[2-[[2-[1-(chloromethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium
• SMILES: CC(C)C(NC(=O)CCCCCN1C(=O)CC([S-])C1=O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(=O)Nc2ccc3[nH]c(C(=O)N4CC(CCl)c5c4cc(OC(=O)COC4OC(CO)C(O)C(O)C4O)c4ccccc54)cc3c2)cc1.[Y]
• InChI: InChI=1S/C61H73ClN10O18S.Y/c1-31(2)51(70-46(74)12-4-3-7-20-71-48(76)24-45(91)58(71)84)56(82)69-40(11-8-19-64-60(63)85)55(81)67-35-15-13-32(14-16-35)29-88-61(86)65-26-47(75)66-36-17-18-39-33(21-36)22-41(68-39)57(83)72-27-34(25-62)50-38-10-6-5-9-37(38)43(23-42(50)72)89-49(77)30-87-59-54(80)53(79)52(78)44(28-73)90-59;/h5-6,9-10,13-18,21-23,31,34,40,44-45,51-54,59,68,73,78-80,91H,3-4,7-8,11-12,19-20,24-30H2,1-2H3,(H,65,86)(H,66,75)(H,67,81)(H,69,82)(H,70,74)(H3,63,64,85);/p-1
• InChIKey: ZVKDLZHYUGMWTD-UHFFFAOYSA-M
• XLogP: 2.14
• TPSA: 409.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1389.72
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-[[1-[[5-(carbamoylamino)-1-[4-[[2-[[2-[1-(chloromethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium?

The IUPAC name of 1-[6-[[1-[[5-(carbamoylamino)-1-[4-[[2-[[2-[1-(chloromethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium (CID 156672915) is 1-[6-[[1-[[5-(carbamoylamino)-1-[4-[[2-[[2-[1-(chloromethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-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-[[1-[[5-(carbamoylamino)-1-[4-[[2-[[2-[1-(chloromethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium?

The canonical SMILES for 1-[6-[[1-[[5-(carbamoylamino)-1-[4-[[2-[[2-[1-(chloromethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium is CC(C)C(NC(=O)CCCCCN1C(=O)CC([S-])C1=O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(=O)Nc2ccc3[nH]c(C(=O)N4CC(CCl)c5c4cc(OC(=O)COC4OC(CO)C(O)C(O)C4O)c4ccccc54)cc3c2)cc1.[Y].

What is the InChIKey of 1-[6-[[1-[[5-(carbamoylamino)-1-[4-[[2-[[2-[1-(chloromethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium?

The InChIKey is ZVKDLZHYUGMWTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C61H73ClN10O18S.Y/c1-31(2)51(70-46(74)12-4-3-7-20-71-48(76)24-45(91)58(71)84)56(82)69-40(11-8-19-64-60(63)85)55(81)67-35-15-13-32(14-16-35)29-88-61(86)65-26-47(75)66-36-17-18-39-33(21-36)22-41(68-39)57(83)72-27-34(25-62)50-38-10-6-5-9-37(38)43(23-42(50)72)89-49(77)30-87-59-54(80)53(79)52(78)44(28-73)90-59;/h5-6,9-10,13-18,21-23,31,34,40,44-45,51-54,59,68,73,78-80,91H,3-4,7-8,11-12,19-20,24-30H2,1-2H3,(H,65,86)(H,66,75)(H,67,81)(H,69,82)(H,70,74)(H3,63,64,85);/p-1.

What are the key properties of 1-[6-[[1-[[5-(carbamoylamino)-1-[4-[[2-[[2-[1-(chloromethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium?

1-[6-[[1-[[5-(carbamoylamino)-1-[4-[[2-[[2-[1-(chloromethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium has a molecular weight of 1389.72 g/mol, XLogP of 2.14, 28 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[1-[[5-(carbamoylamino)-1-[4-[[2-[[2-[1-(chloromethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-2-oxoethyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium is sourced from PubChem (CID 156672915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).