O-[[(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]] N-methyl-N-(4-oxopentyl)carbamothioate

C38H42Cl2N5O8PS — CID 139380320

About O-[[(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]] N-methyl-N-(4-oxopentyl)carbamothioate

O-[[(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]] N-methyl-N-(4-oxopentyl)carbamothioate (PubChem CID 139380320) has the molecular formula C38H42Cl2N5O8PS and a molecular weight of 830.73 g/mol. Its IUPAC name is O-[[(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]] N-methyl-N-(4-oxopentyl)carbamothioate.

Molecular Properties

• Compound Name: O-[[(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]] N-methyl-N-(4-oxopentyl)carbamothioate
• PubChem CID: 139380320
• Molecular Formula: C38H42Cl2N5O8PS
• Molecular Weight: 830.73 g/mol
• Exact Mass: 829.19
• IUPAC Name: O-[[(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]] N-methyl-N-(4-oxopentyl)carbamothioate
• SMILES: CC(=O)CCCN(C)C(=S)Oc1cc2c(c3c(C)c[nH]c13)[C@H](CCl)CN2C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(O)O)c3[nH]cc(C)c43)(C1)C2
• InChI: InChI=1S/C38H42Cl2N5O8PS/c1-19-12-41-32-26(52-36(55)43(4)7-5-6-21(3)46)8-24-30(28(19)32)22(10-39)14-44(24)34(47)37-16-38(17-37,18-37)35(48)45-15-23(11-40)31-25(45)9-27(53-54(49,50)51)33-29(31)20(2)13-42-33/h8-9,12-13,22-23,41-42H,5-7,10-11,14-18H2,1-4H3,(H2,49,50,51)/t22-,23-,37?,38?/m1/s1
• InChIKey: OMWHYQWMHBVSBC-QRKCIPPXSA-N
• XLogP: 6.91
• TPSA: 168.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.73
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-[[(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]] N-methyl-N-(4-oxopentyl)carbamothioate?

The IUPAC name of O-[[(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]] N-methyl-N-(4-oxopentyl)carbamothioate (CID 139380320) is O-[[(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]] N-methyl-N-(4-oxopentyl)carbamothioate.

What is the SMILES notation for O-[[(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]] N-methyl-N-(4-oxopentyl)carbamothioate?

The canonical SMILES for O-[[(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]] N-methyl-N-(4-oxopentyl)carbamothioate is CC(=O)CCCN(C)C(=S)Oc1cc2c(c3c(C)c[nH]c13)[C@H](CCl)CN2C(=O)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-[[(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]] N-methyl-N-(4-oxopentyl)carbamothioate?

The InChIKey is OMWHYQWMHBVSBC-QRKCIPPXSA-N. The full InChI is InChI=1S/C38H42Cl2N5O8PS/c1-19-12-41-32-26(52-36(55)43(4)7-5-6-21(3)46)8-24-30(28(19)32)22(10-39)14-44(24)34(47)37-16-38(17-37,18-37)35(48)45-15-23(11-40)31-25(45)9-27(53-54(49,50)51)33-29(31)20(2)13-42-33/h8-9,12-13,22-23,41-42H,5-7,10-11,14-18H2,1-4H3,(H2,49,50,51)/t22-,23-,37?,38?/m1/s1.

What are the key properties of O-[[(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]] N-methyl-N-(4-oxopentyl)carbamothioate?

O-[[(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]] N-methyl-N-(4-oxopentyl)carbamothioate has a molecular weight of 830.73 g/mol, XLogP of 6.91, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for O-[[(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]] N-methyl-N-(4-oxopentyl)carbamothioate is sourced from PubChem (CID 139380320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).