[4-[[(2S)-2,5,6-triamino-6-oxohexanoyl]amino]phenyl]methyl N-[2-[[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid

C52H60Cl2F3N10O14P — CID 118255547

About [4-[[(2S)-2,5,6-triamino-6-oxohexanoyl]amino]phenyl]methyl N-[2-[[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid

[4-[[(2S)-2,5,6-triamino-6-oxohexanoyl]amino]phenyl]methyl N-[2-[[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid (PubChem CID 118255547) has the molecular formula C52H60Cl2F3N10O14P and a molecular weight of 1207.98 g/mol. Its IUPAC name is [4-[[(2S)-2,5,6-triamino-6-oxohexanoyl]amino]phenyl]methyl N-[2-[[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [4-[[(2S)-2,5,6-triamino-6-oxohexanoyl]amino]phenyl]methyl N-[2-[[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 118255547
• Molecular Formula: C52H60Cl2F3N10O14P
• Molecular Weight: 1207.98 g/mol
• Exact Mass: 1206.34
• IUPAC Name: [4-[[(2S)-2,5,6-triamino-6-oxohexanoyl]amino]phenyl]methyl N-[2-[[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid
• SMILES: Cc1c[nH]c2c(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@@H](N)CCC(N)C(N)=O)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(O)O)c3[nH]cc(C)c43)(C1)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C50H59Cl2N10O12P.C2HF3O2/c1-25-17-56-41-35(73-48(68)60(4)12-11-59(3)47(67)72-21-27-5-7-30(8-6-27)58-44(64)32(54)10-9-31(53)43(55)63)13-33-39(37(25)41)28(15-51)19-61(33)45(65)49-22-50(23-49,24-49)46(66)62-20-29(16-52)40-34(62)14-36(74-75(69,70)71)42-38(40)26(2)18-57-42;3-2(4,5)1(6)7/h5-8,13-14,17-18,28-29,31-32,56-57H,9-12,15-16,19-24,53-54H2,1-4H3,(H2,55,63)(H,58,64)(H2,69,70,71);(H,6,7)/t28-,29-,31?,32+,49?,50?;/m1./s1
• InChIKey: LMISHWOEPVTUTI-YXPVEZOTSA-N
• XLogP: 6.14
• TPSA: 359.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1207.98
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2,5,6-triamino-6-oxohexanoyl]amino]phenyl]methyl N-[2-[[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of [4-[[(2S)-2,5,6-triamino-6-oxohexanoyl]amino]phenyl]methyl N-[2-[[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid (CID 118255547) is [4-[[(2S)-2,5,6-triamino-6-oxohexanoyl]amino]phenyl]methyl N-[2-[[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [4-[[(2S)-2,5,6-triamino-6-oxohexanoyl]amino]phenyl]methyl N-[2-[[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [4-[[(2S)-2,5,6-triamino-6-oxohexanoyl]amino]phenyl]methyl N-[2-[[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid is Cc1c[nH]c2c(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@@H](N)CCC(N)C(N)=O)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(O)O)c3[nH]cc(C)c43)(C1)C2.O=C(O)C(F)(F)F.

What is the InChIKey of [4-[[(2S)-2,5,6-triamino-6-oxohexanoyl]amino]phenyl]methyl N-[2-[[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid?

The InChIKey is LMISHWOEPVTUTI-YXPVEZOTSA-N. The full InChI is InChI=1S/C50H59Cl2N10O12P.C2HF3O2/c1-25-17-56-41-35(73-48(68)60(4)12-11-59(3)47(67)72-21-27-5-7-30(8-6-27)58-44(64)32(54)10-9-31(53)43(55)63)13-33-39(37(25)41)28(15-51)19-61(33)45(65)49-22-50(23-49,24-49)46(66)62-20-29(16-52)40-34(62)14-36(74-75(69,70)71)42-38(40)26(2)18-57-42;3-2(4,5)1(6)7/h5-8,13-14,17-18,28-29,31-32,56-57H,9-12,15-16,19-24,53-54H2,1-4H3,(H2,55,63)(H,58,64)(H2,69,70,71);(H,6,7)/t28-,29-,31?,32+,49?,50?;/m1./s1.

What are the key properties of [4-[[(2S)-2,5,6-triamino-6-oxohexanoyl]amino]phenyl]methyl N-[2-[[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid?

[4-[[(2S)-2,5,6-triamino-6-oxohexanoyl]amino]phenyl]methyl N-[2-[[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid has a molecular weight of 1207.98 g/mol, XLogP of 6.14, 18 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2,5,6-triamino-6-oxohexanoyl]amino]phenyl]methyl N-[2-[[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118255547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).