benzyl N-[1-[[5-(carbamoylamino)-1-[4-[1-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C65H83ClN10O14 — CID 123236964

About benzyl N-[1-[[5-(carbamoylamino)-1-[4-[1-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[1-[[5-(carbamoylamino)-1-[4-[1-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123236964) has the molecular formula C65H83ClN10O14 and a molecular weight of 1263.89 g/mol. Its IUPAC name is benzyl N-[1-[[5-(carbamoylamino)-1-[4-[1-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[5-(carbamoylamino)-1-[4-[1-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123236964
• Molecular Formula: C65H83ClN10O14
• Molecular Weight: 1263.89 g/mol
• Exact Mass: 1262.58
• IUPAC Name: benzyl N-[1-[[5-(carbamoylamino)-1-[4-[1-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COc1cc2[nH]c(C(=O)N3CC(CCl)c4c3cc(OC(C(=O)NCCOCCOCCNC(=O)OC(C)(C)C)c3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)OCc5ccccc5)C(C)C)cc3)c3ccccc43)cc2cc1OCCN(C)C
• InChI: InChI=1S/C65H83ClN10O14/c1-40(2)56(74-64(83)88-39-41-15-10-9-11-16-41)59(78)73-48(19-14-24-69-62(67)81)58(77)71-45-22-20-42(21-23-45)57(60(79)68-25-28-85-31-32-86-29-26-70-63(82)90-65(3,4)5)89-52-36-51-55(47-18-13-12-17-46(47)52)44(37-66)38-76(51)61(80)50-33-43-34-54(87-30-27-75(6)7)53(84-8)35-49(43)72-50/h9-13,15-18,20-23,33-36,40,44,48,56-57,72H,14,19,24-32,37-39H2,1-8H3,(H,68,79)(H,70,82)(H,71,77)(H,73,78)(H,74,83)(H3,67,69,81)
• InChIKey: HLPCDWGNIOREQM-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 304.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1263.89
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[5-(carbamoylamino)-1-[4-[1-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[5-(carbamoylamino)-1-[4-[1-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123236964) is benzyl N-[1-[[5-(carbamoylamino)-1-[4-[1-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[5-(carbamoylamino)-1-[4-[1-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[5-(carbamoylamino)-1-[4-[1-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is COc1cc2[nH]c(C(=O)N3CC(CCl)c4c3cc(OC(C(=O)NCCOCCOCCNC(=O)OC(C)(C)C)c3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)OCc5ccccc5)C(C)C)cc3)c3ccccc43)cc2cc1OCCN(C)C.

What is the InChIKey of benzyl N-[1-[[5-(carbamoylamino)-1-[4-[1-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HLPCDWGNIOREQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H83ClN10O14/c1-40(2)56(74-64(83)88-39-41-15-10-9-11-16-41)59(78)73-48(19-14-24-69-62(67)81)58(77)71-45-22-20-42(21-23-45)57(60(79)68-25-28-85-31-32-86-29-26-70-63(82)90-65(3,4)5)89-52-36-51-55(47-18-13-12-17-46(47)52)44(37-66)38-76(51)61(80)50-33-43-34-54(87-30-27-75(6)7)53(84-8)35-49(43)72-50/h9-13,15-18,20-23,33-36,40,44,48,56-57,72H,14,19,24-32,37-39H2,1-8H3,(H,68,79)(H,70,82)(H,71,77)(H,73,78)(H,74,83)(H3,67,69,81).

What are the key properties of benzyl N-[1-[[5-(carbamoylamino)-1-[4-[1-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

benzyl N-[1-[[5-(carbamoylamino)-1-[4-[1-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1263.89 g/mol, XLogP of 7.87, 32 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[5-(carbamoylamino)-1-[4-[1-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123236964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).