[(2S)-1-[4-[6-[(1S)-1-(chloromethyl)-5-phosphorosooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methoxy-2-(prop-2-enoxyamino)benzoyl]pyrrolidin-2-yl]methyl acetate

C37H43ClN3O9P — CID 118184218

IUPAC[(2S)-1-[4-[6-[(1S)-1-(chloromethyl)-5-phosphorosooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methoxy-2-(prop-2-enoxyamino)benzoyl]pyrrolidin-2-yl]methyl acetate
SMILESC=CCONc1cc(OCCCCCC(=O)N2C[C@@H](CCl)c3c2cc(OP=O)c2ccccc32)c(OC)cc1C(=O)N1CCC[C@H]1COC(C)=O
InChIInChI=1S/C37H43ClN3O9P/c1-4-16-49-39-30-19-34(33(46-3)18-29(30)37(44)40-15-10-11-26(40)23-48-24(2)42)47-17-9-5-6-14-35(43)41-22-25(21-38)36-28-13-8-7-12-27(28)32(50-51-45)20-31(36)41/h4,7-8,12-13,18-20,25-26,39H,1,5-6,9-11,14-17,21-23H2,2-3H3/t25-,26+/m1/s1
InChIKeyGQXCPQXYLRALRM-FTJBHMTQSA-N
MW740.19 g/mol
LogP7.44
Rot. Bonds18

About [(2S)-1-[4-[6-[(1S)-1-(chloromethyl)-5-phosphorosooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methoxy-2-(prop-2-enoxyamino)benzoyl]pyrrolidin-2-yl]methyl acetate

[(2S)-1-[4-[6-[(1S)-1-(chloromethyl)-5-phosphorosooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methoxy-2-(prop-2-enoxyamino)benzoyl]pyrrolidin-2-yl]methyl acetate (PubChem CID 118184218) has the molecular formula C37H43ClN3O9P and a molecular weight of 740.19 g/mol. Its IUPAC name is [(2S)-1-[4-[6-[(1S)-1-(chloromethyl)-5-phosphorosooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methoxy-2-(prop-2-enoxyamino)benzoyl]pyrrolidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S)-1-[4-[6-[(1S)-1-(chloromethyl)-5-phosphorosooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methoxy-2-(prop-2-enoxyamino)benzoyl]pyrrolidin-2-yl]methyl acetate
PubChem CID118184218
Molecular FormulaC37H43ClN3O9P
Molecular Weight740.19 g/mol
Exact Mass739.24
IUPAC Name[(2S)-1-[4-[6-[(1S)-1-(chloromethyl)-5-phosphorosooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methoxy-2-(prop-2-enoxyamino)benzoyl]pyrrolidin-2-yl]methyl acetate
SMILESC=CCONc1cc(OCCCCCC(=O)N2C[C@@H](CCl)c3c2cc(OP=O)c2ccccc32)c(OC)cc1C(=O)N1CCC[C@H]1COC(C)=O
InChIInChI=1S/C37H43ClN3O9P/c1-4-16-49-39-30-19-34(33(46-3)18-29(30)37(44)40-15-10-11-26(40)23-48-24(2)42)47-17-9-5-6-14-35(43)41-22-25(21-38)36-28-13-8-7-12-27(28)32(50-51-45)20-31(36)41/h4,7-8,12-13,18-20,25-26,39H,1,5-6,9-11,14-17,21-23H2,2-3H3/t25-,26+/m1/s1
InChIKeyGQXCPQXYLRALRM-FTJBHMTQSA-N
XLogP7.44
TPSA132.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.19
LogP ≤ 57.44
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[6-[(1S)-1-(chloromethyl)-5-phosphorosooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methoxy-2-(prop-2-enoxyamino)benzoyl]pyrrolidin-2-yl]methyl acetate?
The IUPAC name of [(2S)-1-[4-[6-[(1S)-1-(chloromethyl)-5-phosphorosooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methoxy-2-(prop-2-enoxyamino)benzoyl]pyrrolidin-2-yl]methyl acetate (CID 118184218) is [(2S)-1-[4-[6-[(1S)-1-(chloromethyl)-5-phosphorosooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methoxy-2-(prop-2-enoxyamino)benzoyl]pyrrolidin-2-yl]methyl acetate.
What is the SMILES notation for [(2S)-1-[4-[6-[(1S)-1-(chloromethyl)-5-phosphorosooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methoxy-2-(prop-2-enoxyamino)benzoyl]pyrrolidin-2-yl]methyl acetate?
The canonical SMILES for [(2S)-1-[4-[6-[(1S)-1-(chloromethyl)-5-phosphorosooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methoxy-2-(prop-2-enoxyamino)benzoyl]pyrrolidin-2-yl]methyl acetate is C=CCONc1cc(OCCCCCC(=O)N2C[C@@H](CCl)c3c2cc(OP=O)c2ccccc32)c(OC)cc1C(=O)N1CCC[C@H]1COC(C)=O.
What is the InChIKey of [(2S)-1-[4-[6-[(1S)-1-(chloromethyl)-5-phosphorosooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methoxy-2-(prop-2-enoxyamino)benzoyl]pyrrolidin-2-yl]methyl acetate?
The InChIKey is GQXCPQXYLRALRM-FTJBHMTQSA-N. The full InChI is InChI=1S/C37H43ClN3O9P/c1-4-16-49-39-30-19-34(33(46-3)18-29(30)37(44)40-15-10-11-26(40)23-48-24(2)42)47-17-9-5-6-14-35(43)41-22-25(21-38)36-28-13-8-7-12-27(28)32(50-51-45)20-31(36)41/h4,7-8,12-13,18-20,25-26,39H,1,5-6,9-11,14-17,21-23H2,2-3H3/t25-,26+/m1/s1.
What are the key properties of [(2S)-1-[4-[6-[(1S)-1-(chloromethyl)-5-phosphorosooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methoxy-2-(prop-2-enoxyamino)benzoyl]pyrrolidin-2-yl]methyl acetate?
[(2S)-1-[4-[6-[(1S)-1-(chloromethyl)-5-phosphorosooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methoxy-2-(prop-2-enoxyamino)benzoyl]pyrrolidin-2-yl]methyl acetate has a molecular weight of 740.19 g/mol, XLogP of 7.44, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[6-[(1S)-1-(chloromethyl)-5-phosphorosooxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-5-methoxy-2-(prop-2-enoxyamino)benzoyl]pyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 118184218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).