[(1S)-1-(chloromethyl)-3-[hydroxy-(5-methoxy-1H-indol-2-yl)methyl]-1,2-dihydrobenzo[e]indol-5-yl] (4aS,9aR)-4-[(2R)-2-amino-3-hydroxypropanoyl]-3,4a,5,8,9,9a-hexahydro-2H-dithiepino[4,5-b]pyrazine-1-carboxylate

C34H38ClN5O6S2 — CID 174296227

IUPAC[(1S)-1-(chloromethyl)-3-[hydroxy-(5-methoxy-1H-indol-2-yl)methyl]-1,2-dihydrobenzo[e]indol-5-yl] (4aS,9aR)-4-[(2R)-2-amino-3-hydroxypropanoyl]-3,4a,5,8,9,9a-hexahydro-2H-dithiepino[4,5-b]pyrazine-1-carboxylate
SMILESCOc1ccc2[nH]c(C(O)N3C[C@@H](CCl)c4c3cc(OC(=O)N3CCN(C(=O)[C@H](N)CO)[C@@H]5CSSCC[C@H]53)c3ccccc43)cc2c1
InChIInChI=1S/C34H38ClN5O6S2/c1-45-21-6-7-25-19(12-21)13-26(37-25)33(43)40-16-20(15-35)31-23-5-3-2-4-22(23)30(14-28(31)40)46-34(44)39-10-9-38(32(42)24(36)17-41)29-18-48-47-11-8-27(29)39/h2-7,12-14,20,24,27,29,33,37,41,43H,8-11,15-18,36H2,1H3/t20-,24-,27-,29-,33?/m1/s1
InChIKeyMTACZVPUQKQGBU-NXPZDLPFSA-N
MW712.29 g/mol
LogP4.65
Rot. Bonds7

About [(1S)-1-(chloromethyl)-3-[hydroxy-(5-methoxy-1H-indol-2-yl)methyl]-1,2-dihydrobenzo[e]indol-5-yl] (4aS,9aR)-4-[(2R)-2-amino-3-hydroxypropanoyl]-3,4a,5,8,9,9a-hexahydro-2H-dithiepino[4,5-b]pyrazine-1-carboxylate

[(1S)-1-(chloromethyl)-3-[hydroxy-(5-methoxy-1H-indol-2-yl)methyl]-1,2-dihydrobenzo[e]indol-5-yl] (4aS,9aR)-4-[(2R)-2-amino-3-hydroxypropanoyl]-3,4a,5,8,9,9a-hexahydro-2H-dithiepino[4,5-b]pyrazine-1-carboxylate (PubChem CID 174296227) has the molecular formula C34H38ClN5O6S2 and a molecular weight of 712.29 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-3-[hydroxy-(5-methoxy-1H-indol-2-yl)methyl]-1,2-dihydrobenzo[e]indol-5-yl] (4aS,9aR)-4-[(2R)-2-amino-3-hydroxypropanoyl]-3,4a,5,8,9,9a-hexahydro-2H-dithiepino[4,5-b]pyrazine-1-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(chloromethyl)-3-[hydroxy-(5-methoxy-1H-indol-2-yl)methyl]-1,2-dihydrobenzo[e]indol-5-yl] (4aS,9aR)-4-[(2R)-2-amino-3-hydroxypropanoyl]-3,4a,5,8,9,9a-hexahydro-2H-dithiepino[4,5-b]pyrazine-1-carboxylate
PubChem CID174296227
Molecular FormulaC34H38ClN5O6S2
Molecular Weight712.29 g/mol
Exact Mass711.20
IUPAC Name[(1S)-1-(chloromethyl)-3-[hydroxy-(5-methoxy-1H-indol-2-yl)methyl]-1,2-dihydrobenzo[e]indol-5-yl] (4aS,9aR)-4-[(2R)-2-amino-3-hydroxypropanoyl]-3,4a,5,8,9,9a-hexahydro-2H-dithiepino[4,5-b]pyrazine-1-carboxylate
SMILESCOc1ccc2[nH]c(C(O)N3C[C@@H](CCl)c4c3cc(OC(=O)N3CCN(C(=O)[C@H](N)CO)[C@@H]5CSSCC[C@H]53)c3ccccc43)cc2c1
InChIInChI=1S/C34H38ClN5O6S2/c1-45-21-6-7-25-19(12-21)13-26(37-25)33(43)40-16-20(15-35)31-23-5-3-2-4-22(23)30(14-28(31)40)46-34(44)39-10-9-38(32(42)24(36)17-41)29-18-48-47-11-8-27(29)39/h2-7,12-14,20,24,27,29,33,37,41,43H,8-11,15-18,36H2,1H3/t20-,24-,27-,29-,33?/m1/s1
InChIKeyMTACZVPUQKQGBU-NXPZDLPFSA-N
XLogP4.65
TPSA144.59 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.29
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(chloromethyl)-3-[hydroxy-(5-methoxy-1H-indol-2-yl)methyl]-1,2-dihydrobenzo[e]indol-5-yl] (4aS,9aR)-4-[(2R)-2-amino-3-hydroxypropanoyl]-3,4a,5,8,9,9a-hexahydro-2H-dithiepino[4,5-b]pyrazine-1-carboxylate?
The IUPAC name of [(1S)-1-(chloromethyl)-3-[hydroxy-(5-methoxy-1H-indol-2-yl)methyl]-1,2-dihydrobenzo[e]indol-5-yl] (4aS,9aR)-4-[(2R)-2-amino-3-hydroxypropanoyl]-3,4a,5,8,9,9a-hexahydro-2H-dithiepino[4,5-b]pyrazine-1-carboxylate (CID 174296227) is [(1S)-1-(chloromethyl)-3-[hydroxy-(5-methoxy-1H-indol-2-yl)methyl]-1,2-dihydrobenzo[e]indol-5-yl] (4aS,9aR)-4-[(2R)-2-amino-3-hydroxypropanoyl]-3,4a,5,8,9,9a-hexahydro-2H-dithiepino[4,5-b]pyrazine-1-carboxylate.
What is the SMILES notation for [(1S)-1-(chloromethyl)-3-[hydroxy-(5-methoxy-1H-indol-2-yl)methyl]-1,2-dihydrobenzo[e]indol-5-yl] (4aS,9aR)-4-[(2R)-2-amino-3-hydroxypropanoyl]-3,4a,5,8,9,9a-hexahydro-2H-dithiepino[4,5-b]pyrazine-1-carboxylate?
The canonical SMILES for [(1S)-1-(chloromethyl)-3-[hydroxy-(5-methoxy-1H-indol-2-yl)methyl]-1,2-dihydrobenzo[e]indol-5-yl] (4aS,9aR)-4-[(2R)-2-amino-3-hydroxypropanoyl]-3,4a,5,8,9,9a-hexahydro-2H-dithiepino[4,5-b]pyrazine-1-carboxylate is COc1ccc2[nH]c(C(O)N3C[C@@H](CCl)c4c3cc(OC(=O)N3CCN(C(=O)[C@H](N)CO)[C@@H]5CSSCC[C@H]53)c3ccccc43)cc2c1.
What is the InChIKey of [(1S)-1-(chloromethyl)-3-[hydroxy-(5-methoxy-1H-indol-2-yl)methyl]-1,2-dihydrobenzo[e]indol-5-yl] (4aS,9aR)-4-[(2R)-2-amino-3-hydroxypropanoyl]-3,4a,5,8,9,9a-hexahydro-2H-dithiepino[4,5-b]pyrazine-1-carboxylate?
The InChIKey is MTACZVPUQKQGBU-NXPZDLPFSA-N. The full InChI is InChI=1S/C34H38ClN5O6S2/c1-45-21-6-7-25-19(12-21)13-26(37-25)33(43)40-16-20(15-35)31-23-5-3-2-4-22(23)30(14-28(31)40)46-34(44)39-10-9-38(32(42)24(36)17-41)29-18-48-47-11-8-27(29)39/h2-7,12-14,20,24,27,29,33,37,41,43H,8-11,15-18,36H2,1H3/t20-,24-,27-,29-,33?/m1/s1.
What are the key properties of [(1S)-1-(chloromethyl)-3-[hydroxy-(5-methoxy-1H-indol-2-yl)methyl]-1,2-dihydrobenzo[e]indol-5-yl] (4aS,9aR)-4-[(2R)-2-amino-3-hydroxypropanoyl]-3,4a,5,8,9,9a-hexahydro-2H-dithiepino[4,5-b]pyrazine-1-carboxylate?
[(1S)-1-(chloromethyl)-3-[hydroxy-(5-methoxy-1H-indol-2-yl)methyl]-1,2-dihydrobenzo[e]indol-5-yl] (4aS,9aR)-4-[(2R)-2-amino-3-hydroxypropanoyl]-3,4a,5,8,9,9a-hexahydro-2H-dithiepino[4,5-b]pyrazine-1-carboxylate has a molecular weight of 712.29 g/mol, XLogP of 4.65, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(chloromethyl)-3-[hydroxy-(5-methoxy-1H-indol-2-yl)methyl]-1,2-dihydrobenzo[e]indol-5-yl] (4aS,9aR)-4-[(2R)-2-amino-3-hydroxypropanoyl]-3,4a,5,8,9,9a-hexahydro-2H-dithiepino[4,5-b]pyrazine-1-carboxylate is sourced from PubChem (CID 174296227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).