[8-(chloromethyl)-6-[3-[8-(chloromethyl)-1,4-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamido-6-aminohexanoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamate

C64H83Cl2N13O10S — CID 123321129

About [8-(chloromethyl)-6-[3-[8-(chloromethyl)-1,4-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamido-6-aminohexanoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamate

[8-(chloromethyl)-6-[3-[8-(chloromethyl)-1,4-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamido-6-aminohexanoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 123321129) has the molecular formula C64H83Cl2N13O10S and a molecular weight of 1297.42 g/mol. Its IUPAC name is [8-(chloromethyl)-6-[3-[8-(chloromethyl)-1,4-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamido-6-aminohexanoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [8-(chloromethyl)-6-[3-[8-(chloromethyl)-1,4-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamido-6-aminohexanoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 123321129
• Molecular Formula: C64H83Cl2N13O10S
• Molecular Weight: 1297.42 g/mol
• Exact Mass: 1295.55
• IUPAC Name: [8-(chloromethyl)-6-[3-[8-(chloromethyl)-1,4-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamido-6-aminohexanoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: CC(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=S)N(C)CCN(C)C(=O)Oc2cc3c(c4c(C)c[nH]c24)C(CCl)CN3C(=O)C23CC(C(=O)N4CC(CCl)c5c4cc(C)c4[nH]cc(C)c54)(C2)C3)cc1)C(C)C
• InChI: InChI=1S/C64H83Cl2N13O10S/c1-34(2)52(75-56(82)43(72-38(6)80)12-9-10-18-67)57(83)74-44(13-11-19-69-60(68)86)55(81)73-42-16-14-39(15-17-42)30-88-62(90)77(8)21-20-76(7)61(87)89-47-23-46-51(49-37(5)27-71-54(47)49)41(25-66)29-79(46)59(85)64-31-63(32-64,33-64)58(84)78-28-40(24-65)50-45(78)22-35(3)53-48(50)36(4)26-70-53/h14-17,22-23,26-27,34,40-41,43-44,52,70-71H,9-13,18-21,24-25,28-33,67H2,1-8H3,(H,72,80)(H,73,81)(H,74,83)(H,75,82)(H3,68,69,86)
• InChIKey: IEUMZLFMGYMHPM-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 311.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1297.42
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-(chloromethyl)-6-[3-[8-(chloromethyl)-1,4-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamido-6-aminohexanoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of [8-(chloromethyl)-6-[3-[8-(chloromethyl)-1,4-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamido-6-aminohexanoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamate (CID 123321129) is [8-(chloromethyl)-6-[3-[8-(chloromethyl)-1,4-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamido-6-aminohexanoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [8-(chloromethyl)-6-[3-[8-(chloromethyl)-1,4-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamido-6-aminohexanoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for [8-(chloromethyl)-6-[3-[8-(chloromethyl)-1,4-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamido-6-aminohexanoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamate is CC(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=S)N(C)CCN(C)C(=O)Oc2cc3c(c4c(C)c[nH]c24)C(CCl)CN3C(=O)C23CC(C(=O)N4CC(CCl)c5c4cc(C)c4[nH]cc(C)c54)(C2)C3)cc1)C(C)C.

What is the InChIKey of [8-(chloromethyl)-6-[3-[8-(chloromethyl)-1,4-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamido-6-aminohexanoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is IEUMZLFMGYMHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H83Cl2N13O10S/c1-34(2)52(75-56(82)43(72-38(6)80)12-9-10-18-67)57(83)74-44(13-11-19-69-60(68)86)55(81)73-42-16-14-39(15-17-42)30-88-62(90)77(8)21-20-76(7)61(87)89-47-23-46-51(49-37(5)27-71-54(47)49)41(25-66)29-79(46)59(85)64-31-63(32-64,33-64)58(84)78-28-40(24-65)50-45(78)22-35(3)53-48(50)36(4)26-70-53/h14-17,22-23,26-27,34,40-41,43-44,52,70-71H,9-13,18-21,24-25,28-33,67H2,1-8H3,(H,72,80)(H,73,81)(H,74,83)(H,75,82)(H3,68,69,86).

What are the key properties of [8-(chloromethyl)-6-[3-[8-(chloromethyl)-1,4-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamido-6-aminohexanoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamate?

[8-(chloromethyl)-6-[3-[8-(chloromethyl)-1,4-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamido-6-aminohexanoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1297.42 g/mol, XLogP of 7.29, 26 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(chloromethyl)-6-[3-[8-(chloromethyl)-1,4-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[2-[[2-[(2-acetamido-6-aminohexanoyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 123321129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).