O-[[8-(chloromethyl)-6-[1-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-bicyclo[1.1.1]pentanyl]ethyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]] N-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate

C75H101Cl2N12O19PS2 — CID 139380486

About O-[[8-(chloromethyl)-6-[1-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-bicyclo[1.1.1]pentanyl]ethyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]] N-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate

O-[[8-(chloromethyl)-6-[1-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-bicyclo[1.1.1]pentanyl]ethyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]] N-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate (PubChem CID 139380486) has the molecular formula C75H101Cl2N12O19PS2 and a molecular weight of 1640.71 g/mol. Its IUPAC name is O-[[8-(chloromethyl)-6-[1-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-bicyclo[1.1.1]pentanyl]ethyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]] N-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate.

Molecular Properties

• Compound Name: O-[[8-(chloromethyl)-6-[1-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-bicyclo[1.1.1]pentanyl]ethyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]] N-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate
• PubChem CID: 139380486
• Molecular Formula: C75H101Cl2N12O19PS2
• Molecular Weight: 1640.71 g/mol
• Exact Mass: 1638.59
• IUPAC Name: O-[[8-(chloromethyl)-6-[1-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-bicyclo[1.1.1]pentanyl]ethyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]] N-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate
• SMILES: Cc1c[nH]c2c(OC(=S)N(C)CCN(C)C(=S)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN4C(=O)C=CC4=O)C(C)C)cc3)cc3c(c12)C(CCl)CN3C(C)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(O)O)c3[nH]cc(C)c43)(C1)C2
• InChI: InChI=1S/C75H101Cl2N12O19PS2/c1-45(2)65(84-58(90)16-21-100-23-25-102-27-29-104-31-32-105-30-28-103-26-24-101-22-20-87-59(91)14-15-60(87)92)69(94)83-53(9-8-17-79-71(78)96)68(93)82-52-12-10-49(11-13-52)41-106-72(110)85(6)18-19-86(7)73(111)107-56-33-54-63(61-46(3)37-80-66(56)61)50(35-76)39-88(54)48(5)74-42-75(43-74,44-74)70(95)89-40-51(36-77)64-55(89)34-57(108-109(97,98)99)67-62(64)47(4)38-81-67/h10-15,33-34,37-38,45,48,50-51,53,65,80-81H,8-9,16-32,35-36,39-44H2,1-7H3,(H,82,93)(H,83,94)(H,84,90)(H3,78,79,96)(H2,97,98,99)/t48?,50?,51-,53?,65+,74?,75?/m1/s1
• InChIKey: MCDFQVKJYQKJFS-DCHLKMMGSA-N
• XLogP: 7.26
• TPSA: 382.01 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 44
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1640.71
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-[[8-(chloromethyl)-6-[1-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-bicyclo[1.1.1]pentanyl]ethyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]] N-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate?

The IUPAC name of O-[[8-(chloromethyl)-6-[1-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-bicyclo[1.1.1]pentanyl]ethyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]] N-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate (CID 139380486) is O-[[8-(chloromethyl)-6-[1-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-bicyclo[1.1.1]pentanyl]ethyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]] N-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate.

What is the SMILES notation for O-[[8-(chloromethyl)-6-[1-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-bicyclo[1.1.1]pentanyl]ethyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]] N-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate?

The canonical SMILES for O-[[8-(chloromethyl)-6-[1-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-bicyclo[1.1.1]pentanyl]ethyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]] N-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate is Cc1c[nH]c2c(OC(=S)N(C)CCN(C)C(=S)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN4C(=O)C=CC4=O)C(C)C)cc3)cc3c(c12)C(CCl)CN3C(C)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(O)O)c3[nH]cc(C)c43)(C1)C2.

What is the InChIKey of O-[[8-(chloromethyl)-6-[1-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-bicyclo[1.1.1]pentanyl]ethyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]] N-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate?

The InChIKey is MCDFQVKJYQKJFS-DCHLKMMGSA-N. The full InChI is InChI=1S/C75H101Cl2N12O19PS2/c1-45(2)65(84-58(90)16-21-100-23-25-102-27-29-104-31-32-105-30-28-103-26-24-101-22-20-87-59(91)14-15-60(87)92)69(94)83-53(9-8-17-79-71(78)96)68(93)82-52-12-10-49(11-13-52)41-106-72(110)85(6)18-19-86(7)73(111)107-56-33-54-63(61-46(3)37-80-66(56)61)50(35-76)39-88(54)48(5)74-42-75(43-74,44-74)70(95)89-40-51(36-77)64-55(89)34-57(108-109(97,98)99)67-62(64)47(4)38-81-67/h10-15,33-34,37-38,45,48,50-51,53,65,80-81H,8-9,16-32,35-36,39-44H2,1-7H3,(H,82,93)(H,83,94)(H,84,90)(H3,78,79,96)(H2,97,98,99)/t48?,50?,51-,53?,65+,74?,75?/m1/s1.

What are the key properties of O-[[8-(chloromethyl)-6-[1-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-bicyclo[1.1.1]pentanyl]ethyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]] N-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate?

O-[[8-(chloromethyl)-6-[1-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-bicyclo[1.1.1]pentanyl]ethyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]] N-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate has a molecular weight of 1640.71 g/mol, XLogP of 7.26, 44 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for O-[[8-(chloromethyl)-6-[1-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1-bicyclo[1.1.1]pentanyl]ethyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]] N-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate is sourced from PubChem (CID 139380486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).