[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[2-[[(1R)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate

C61H80ClN9O17 — CID 90231844

About [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[2-[[(1R)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate

[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[2-[[(1R)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate (PubChem CID 90231844) has the molecular formula C61H80ClN9O17 and a molecular weight of 1246.81 g/mol. Its IUPAC name is [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[2-[[(1R)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[2-[[(1R)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 90231844
• Molecular Formula: C61H80ClN9O17
• Molecular Weight: 1246.81 g/mol
• Exact Mass: 1245.54
• IUPAC Name: [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[2-[[(1R)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
• SMILES: CCC(CO)OC(COC(=O)CCCC(=O)N[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)Oc2cc3c(c4ccccc24)[C@@H](CCl)CN3C(=O)c2cc3cc(OC)c(OC)c(OC)c3[nH]2)cc1)C(C)C)OC
• InChI: InChI=1S/C61H80ClN9O17/c1-10-40(32-72)87-50(82-7)34-85-49(74)19-13-18-48(73)68-52(35(2)3)57(76)67-43(17-14-24-64-59(63)78)56(75)65-39-22-20-36(21-23-39)33-86-60(79)69(4)25-26-70(5)61(80)88-46-29-45-51(42-16-12-11-15-41(42)46)38(30-62)31-71(45)58(77)44-27-37-28-47(81-6)54(83-8)55(84-9)53(37)66-44/h11-12,15-16,20-23,27-29,35,38,40,43,50,52,66,72H,10,13-14,17-19,24-26,30-34H2,1-9H3,(H,65,75)(H,67,76)(H,68,73)(H3,63,64,78)/t38-,40?,43+,50?,52+/m0/s1
• InChIKey: ARYSYWTXLSFGON-GFQFAMHESA-N
• XLogP: 6.51
• TPSA: 330.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1246.81
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[2-[[(1R)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[2-[[(1R)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate (CID 90231844) is [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[2-[[(1R)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[2-[[(1R)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[2-[[(1R)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate is CCC(CO)OC(COC(=O)CCCC(=O)N[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)Oc2cc3c(c4ccccc24)[C@@H](CCl)CN3C(=O)c2cc3cc(OC)c(OC)c(OC)c3[nH]2)cc1)C(C)C)OC.

What is the InChIKey of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[2-[[(1R)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate?

The InChIKey is ARYSYWTXLSFGON-GFQFAMHESA-N. The full InChI is InChI=1S/C61H80ClN9O17/c1-10-40(32-72)87-50(82-7)34-85-49(74)19-13-18-48(73)68-52(35(2)3)57(76)67-43(17-14-24-64-59(63)78)56(75)65-39-22-20-36(21-23-39)33-86-60(79)69(4)25-26-70(5)61(80)88-46-29-45-51(42-16-12-11-15-41(42)46)38(30-62)31-71(45)58(77)44-27-37-28-47(81-6)54(83-8)55(84-9)53(37)66-44/h11-12,15-16,20-23,27-29,35,38,40,43,50,52,66,72H,10,13-14,17-19,24-26,30-34H2,1-9H3,(H,65,75)(H,67,76)(H,68,73)(H3,63,64,78)/t38-,40?,43+,50?,52+/m0/s1.

What are the key properties of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[2-[[(1R)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate?

[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[2-[[(1R)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate has a molecular weight of 1246.81 g/mol, XLogP of 6.51, 32 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[[2-[[(1R)-1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 90231844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).