[1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate

C40H33Cl2N4O8PS3 — CID 118267878

IUPAC[1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate
SMILESO=C(NCCSSc1ccccn1)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1ccc(C(=O)N2CC(CCl)c3c2cc(OP(=O)(O)O)c2ccccc32)s1
InChIInChI=1S/C40H33Cl2N4O8PS3/c41-19-23-21-45(29-17-31(25-7-1-3-9-27(25)36(23)29)53-40(49)44-15-16-56-58-35-11-5-6-14-43-35)38(47)33-12-13-34(57-33)39(48)46-22-24(20-42)37-28-10-4-2-8-26(28)32(18-30(37)46)54-55(50,51)52/h1-14,17-18,23-24H,15-16,19-22H2,(H,44,49)(H2,50,51,52)
InChIKeySMTDGASHCMKTAP-UHFFFAOYSA-N
MW895.80 g/mol
LogP9.42
Rot. Bonds12

About [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate

[1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate (PubChem CID 118267878) has the molecular formula C40H33Cl2N4O8PS3 and a molecular weight of 895.80 g/mol. Its IUPAC name is [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate.

Molecular Properties

Compound Name[1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate
PubChem CID118267878
Molecular FormulaC40H33Cl2N4O8PS3
Molecular Weight895.80 g/mol
Exact Mass894.06
IUPAC Name[1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate
SMILESO=C(NCCSSc1ccccn1)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1ccc(C(=O)N2CC(CCl)c3c2cc(OP(=O)(O)O)c2ccccc32)s1
InChIInChI=1S/C40H33Cl2N4O8PS3/c41-19-23-21-45(29-17-31(25-7-1-3-9-27(25)36(23)29)53-40(49)44-15-16-56-58-35-11-5-6-14-43-35)38(47)33-12-13-34(57-33)39(48)46-22-24(20-42)37-28-10-4-2-8-26(28)32(18-30(37)46)54-55(50,51)52/h1-14,17-18,23-24H,15-16,19-22H2,(H,44,49)(H2,50,51,52)
InChIKeySMTDGASHCMKTAP-UHFFFAOYSA-N
XLogP9.42
TPSA158.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.80
LogP ≤ 59.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate?
The IUPAC name of [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate (CID 118267878) is [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate.
What is the SMILES notation for [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate?
The canonical SMILES for [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate is O=C(NCCSSc1ccccn1)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1ccc(C(=O)N2CC(CCl)c3c2cc(OP(=O)(O)O)c2ccccc32)s1.
What is the InChIKey of [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate?
The InChIKey is SMTDGASHCMKTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33Cl2N4O8PS3/c41-19-23-21-45(29-17-31(25-7-1-3-9-27(25)36(23)29)53-40(49)44-15-16-56-58-35-11-5-6-14-43-35)38(47)33-12-13-34(57-33)39(48)46-22-24(20-42)37-28-10-4-2-8-26(28)32(18-30(37)46)54-55(50,51)52/h1-14,17-18,23-24H,15-16,19-22H2,(H,44,49)(H2,50,51,52).
What are the key properties of [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate?
[1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate has a molecular weight of 895.80 g/mol, XLogP of 9.42, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate is sourced from PubChem (CID 118267878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).