[8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-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]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C64H82Cl2N13O15P — CID 139435276

About [8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-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]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

[8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-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]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 139435276) has the molecular formula C64H82Cl2N13O15P and a molecular weight of 1375.32 g/mol. Its IUPAC name is [8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-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]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-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]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 139435276
• Molecular Formula: C64H82Cl2N13O15P
• Molecular Weight: 1375.32 g/mol
• Exact Mass: 1373.52
• IUPAC Name: [8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-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]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: CC(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)Oc2cc3c(c4c(C)c[nH]c24)C(CCl)CN3C(=O)C23CC4(C(=O)N5CC(CCl)c6c5cc(OP(=O)(O)O)c5[nH]cc(C)c65)CC24C3)cc1)C(C)C
• InChI: InChI=1S/C64H82Cl2N13O15P/c1-33(2)51(75-55(82)41(72-36(5)80)11-8-9-17-67)56(83)74-42(12-10-18-69-59(68)86)54(81)73-40-15-13-37(14-16-40)29-92-60(87)76(6)19-20-77(7)61(88)93-45-21-43-49(47-34(3)25-70-52(45)47)38(23-65)27-78(43)57(84)62-30-63(32-64(62,63)31-62)58(85)79-28-39(24-66)50-44(79)22-46(94-95(89,90)91)53-48(50)35(4)26-71-53/h13-16,21-22,25-26,33,38-39,41-42,51,70-71H,8-12,17-20,23-24,27-32,67H2,1-7H3,(H,72,80)(H,73,81)(H,74,83)(H,75,82)(H3,68,69,86)(H2,89,90,91)
• InChIKey: ALHCMHKXIPQYJI-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 395.58 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1375.32
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of [8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-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]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of [8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-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]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 139435276) is [8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-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]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-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]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for [8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-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]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is CC(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)Oc2cc3c(c4c(C)c[nH]c24)C(CCl)CN3C(=O)C23CC4(C(=O)N5CC(CCl)c6c5cc(OP(=O)(O)O)c5[nH]cc(C)c65)CC24C3)cc1)C(C)C.

What is the InChIKey of [8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-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]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is ALHCMHKXIPQYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H82Cl2N13O15P/c1-33(2)51(75-55(82)41(72-36(5)80)11-8-9-17-67)56(83)74-42(12-10-18-69-59(68)86)54(81)73-40-15-13-37(14-16-40)29-92-60(87)76(6)19-20-77(7)61(88)93-45-21-43-49(47-34(3)25-70-52(45)47)38(23-65)27-78(43)57(84)62-30-63(32-64(62,63)31-62)58(85)79-28-39(24-66)50-44(79)22-46(94-95(89,90)91)53-48(50)35(4)26-71-53/h13-16,21-22,25-26,33,38-39,41-42,51,70-71H,8-12,17-20,23-24,27-32,67H2,1-7H3,(H,72,80)(H,73,81)(H,74,83)(H,75,82)(H3,68,69,86)(H2,89,90,91).

What are the key properties of [8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-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]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

[8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-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]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1375.32 g/mol, XLogP of 6.29, 28 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(chloromethyl)-6-[5-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-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]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 139435276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).