O-[[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-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate — IUPAC name, SMILES, InChIKey & properties

Name: O-[[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-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About O-[[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-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate

O-[[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-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate (PubChem CID 139435222) has the molecular formula C54H64ClN10O12PS2 and a molecular weight of 1175.72 g/mol. Its IUPAC name is O-[[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-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate.

Molecular Properties

Compound Name	O-[[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-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate
PubChem CID	139435222
Molecular Formula	C54H64ClN10O12PS2
Molecular Weight	1175.72 g/mol
Exact Mass	1174.36
IUPAC Name	O-[[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-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate
SMILES	CC(=O)NCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=S)N(C)CCN(C)C(=S)Oc2cc3c(c4c(C)c[nH]c24)CCN3C(=O)C23CC(C(=O)N4C[C@@H](CCl)c5c4cc(OP(=O)(O)O)c4[nH]cc(C)c54)(C2)C3)cc1)C(C)C
InChI	InChI=1S/C54H64ClN10O12PS2/c1-28(2)45(61-41(68)21-56-31(5)66)48(69)59-22-40(67)60-34-10-8-32(9-11-34)24-75-51(79)62(6)14-15-63(7)52(80)76-38-16-36-35(42-29(3)19-57-46(38)42)12-13-64(36)49(70)53-25-54(26-53,27-53)50(71)65-23-33(18-55)44-37(65)17-39(77-78(72,73)74)47-43(44)30(4)20-58-47/h8-11,16-17,19-20,28,33,45,57-58H,12-15,18,21-27H2,1-7H3,(H,56,66)(H,59,69)(H,60,67)(H,61,68)(H2,72,73,74)/t33-,45?,53?,54?/m1/s1
InChIKey	WPCIYYHMOZRTPE-HRDSACSPSA-N
XLogP	5.53
TPSA	280.30 Å²
H-Bond Donors	8
H-Bond Acceptors	12
Rotatable Bonds	19
Heavy Atoms	80
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1175.72
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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'}

Analyze O-[[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-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of O-[[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-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate?

The IUPAC name of O-[[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-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate (CID 139435222) is O-[[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-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate.

What is the SMILES notation for O-[[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-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate?

The canonical SMILES for O-[[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-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate is CC(=O)NCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=S)N(C)CCN(C)C(=S)Oc2cc3c(c4c(C)c[nH]c24)CCN3C(=O)C23CC(C(=O)N4C[C@@H](CCl)c5c4cc(OP(=O)(O)O)c4[nH]cc(C)c54)(C2)C3)cc1)C(C)C.

What is the InChIKey of O-[[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-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate?

The InChIKey is WPCIYYHMOZRTPE-HRDSACSPSA-N. The full InChI is InChI=1S/C54H64ClN10O12PS2/c1-28(2)45(61-41(68)21-56-31(5)66)48(69)59-22-40(67)60-34-10-8-32(9-11-34)24-75-51(79)62(6)14-15-63(7)52(80)76-38-16-36-35(42-29(3)19-57-46(38)42)12-13-64(36)49(70)53-25-54(26-53,27-53)50(71)65-23-33(18-55)44-37(65)17-39(77-78(72,73)74)47-43(44)30(4)20-58-47/h8-11,16-17,19-20,28,33,45,57-58H,12-15,18,21-27H2,1-7H3,(H,56,66)(H,59,69)(H,60,67)(H,61,68)(H2,72,73,74)/t33-,45?,53?,54?/m1/s1.

What are the key properties of O-[[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-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate?

Where does this data come from?

All data for O-[[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-[2-[[4-[[2-[[2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbothioyl-methylamino]ethyl]-N-methylcarbamothioate is sourced from PubChem (CID 139435222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).