[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[[(3S,4S)-4,5-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(methylamino)ethyl]carbamate

C42H40Cl2N4O8S — CID 118268106

IUPAC[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[[(3S,4S)-4,5-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(methylamino)ethyl]carbamate
SMILESCNCCNC(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)c1ccc(C(=O)N2C[C@@H](CCl)c3c2cc(O[C@@H]2OC4CC4C(O)[C@@H]2O)c2ccccc32)s1
InChIInChI=1S/C42H40Cl2N4O8S/c1-45-12-13-46-42(53)56-32-16-29-36(26-9-5-3-7-24(26)32)22(18-44)20-48(29)40(52)34-11-10-33(57-34)39(51)47-19-21(17-43)35-25-8-4-2-6-23(25)31(15-28(35)47)55-41-38(50)37(49)27-14-30(27)54-41/h2-11,15-16,21-22,27,30,37-38,41,45,49-50H,12-14,17-20H2,1H3,(H,46,53)/t21-,22-,27?,30?,37?,38+,41+/m1/s1
InChIKeyOVJSXSVUPJHVLK-DCBZZIGGSA-N
MW831.77 g/mol
LogP6.17
Rot. Bonds10

About [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[[(3S,4S)-4,5-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(methylamino)ethyl]carbamate

[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[[(3S,4S)-4,5-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(methylamino)ethyl]carbamate (PubChem CID 118268106) has the molecular formula C42H40Cl2N4O8S and a molecular weight of 831.77 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[[(3S,4S)-4,5-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(methylamino)ethyl]carbamate.

Molecular Properties

Compound Name[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[[(3S,4S)-4,5-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(methylamino)ethyl]carbamate
PubChem CID118268106
Molecular FormulaC42H40Cl2N4O8S
Molecular Weight831.77 g/mol
Exact Mass830.19
IUPAC Name[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[[(3S,4S)-4,5-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(methylamino)ethyl]carbamate
SMILESCNCCNC(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)c1ccc(C(=O)N2C[C@@H](CCl)c3c2cc(O[C@@H]2OC4CC4C(O)[C@@H]2O)c2ccccc32)s1
InChIInChI=1S/C42H40Cl2N4O8S/c1-45-12-13-46-42(53)56-32-16-29-36(26-9-5-3-7-24(26)32)22(18-44)20-48(29)40(52)34-11-10-33(57-34)39(51)47-19-21(17-43)35-25-8-4-2-6-23(25)31(15-28(35)47)55-41-38(50)37(49)27-14-30(27)54-41/h2-11,15-16,21-22,27,30,37-38,41,45,49-50H,12-14,17-20H2,1H3,(H,46,53)/t21-,22-,27?,30?,37?,38+,41+/m1/s1
InChIKeyOVJSXSVUPJHVLK-DCBZZIGGSA-N
XLogP6.17
TPSA149.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.77
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[[(3S,4S)-4,5-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(methylamino)ethyl]carbamate?
The IUPAC name of [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[[(3S,4S)-4,5-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(methylamino)ethyl]carbamate (CID 118268106) is [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[[(3S,4S)-4,5-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(methylamino)ethyl]carbamate.
What is the SMILES notation for [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[[(3S,4S)-4,5-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(methylamino)ethyl]carbamate?
The canonical SMILES for [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[[(3S,4S)-4,5-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(methylamino)ethyl]carbamate is CNCCNC(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)c1ccc(C(=O)N2C[C@@H](CCl)c3c2cc(O[C@@H]2OC4CC4C(O)[C@@H]2O)c2ccccc32)s1.
What is the InChIKey of [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[[(3S,4S)-4,5-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(methylamino)ethyl]carbamate?
The InChIKey is OVJSXSVUPJHVLK-DCBZZIGGSA-N. The full InChI is InChI=1S/C42H40Cl2N4O8S/c1-45-12-13-46-42(53)56-32-16-29-36(26-9-5-3-7-24(26)32)22(18-44)20-48(29)40(52)34-11-10-33(57-34)39(51)47-19-21(17-43)35-25-8-4-2-6-23(25)31(15-28(35)47)55-41-38(50)37(49)27-14-30(27)54-41/h2-11,15-16,21-22,27,30,37-38,41,45,49-50H,12-14,17-20H2,1H3,(H,46,53)/t21-,22-,27?,30?,37?,38+,41+/m1/s1.
What are the key properties of [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[[(3S,4S)-4,5-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(methylamino)ethyl]carbamate?
[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[[(3S,4S)-4,5-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(methylamino)ethyl]carbamate has a molecular weight of 831.77 g/mol, XLogP of 6.17, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[[(3S,4S)-4,5-dihydroxy-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 118268106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).