[(1S)-1-(chloromethyl)-3-[5-[[5-[(4-methyl-4-sulfanylpentanoyl)amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

C37H35ClN5O7PS — CID 56949632

IUPAC[(1S)-1-(chloromethyl)-3-[5-[[5-[(4-methyl-4-sulfanylpentanoyl)amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
SMILESCC(C)(S)CCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(OP(=O)(O)O)c5ccccc65)cc4c3)cc2c1
InChIInChI=1S/C37H35ClN5O7PS/c1-37(2,52)12-11-33(44)39-23-7-9-27-20(13-23)15-29(41-27)35(45)40-24-8-10-28-21(14-24)16-30(42-28)36(46)43-19-22(18-38)34-26-6-4-3-5-25(26)32(17-31(34)43)50-51(47,48)49/h3-10,13-17,22,41-42,52H,11-12,18-19H2,1-2H3,(H,39,44)(H,40,45)(H2,47,48,49)/t22-/m1/s1
InChIKeyZINJYGJHAXFIKG-JOCHJYFZSA-N
MW760.21 g/mol
LogP7.94
Rot. Bonds10

About [(1S)-1-(chloromethyl)-3-[5-[[5-[(4-methyl-4-sulfanylpentanoyl)amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

[(1S)-1-(chloromethyl)-3-[5-[[5-[(4-methyl-4-sulfanylpentanoyl)amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate (PubChem CID 56949632) has the molecular formula C37H35ClN5O7PS and a molecular weight of 760.21 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-3-[5-[[5-[(4-methyl-4-sulfanylpentanoyl)amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1S)-1-(chloromethyl)-3-[5-[[5-[(4-methyl-4-sulfanylpentanoyl)amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
PubChem CID56949632
Molecular FormulaC37H35ClN5O7PS
Molecular Weight760.21 g/mol
Exact Mass759.17
IUPAC Name[(1S)-1-(chloromethyl)-3-[5-[[5-[(4-methyl-4-sulfanylpentanoyl)amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
SMILESCC(C)(S)CCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(OP(=O)(O)O)c5ccccc65)cc4c3)cc2c1
InChIInChI=1S/C37H35ClN5O7PS/c1-37(2,52)12-11-33(44)39-23-7-9-27-20(13-23)15-29(41-27)35(45)40-24-8-10-28-21(14-24)16-30(42-28)36(46)43-19-22(18-38)34-26-6-4-3-5-25(26)32(17-31(34)43)50-51(47,48)49/h3-10,13-17,22,41-42,52H,11-12,18-19H2,1-2H3,(H,39,44)(H,40,45)(H2,47,48,49)/t22-/m1/s1
InChIKeyZINJYGJHAXFIKG-JOCHJYFZSA-N
XLogP7.94
TPSA176.85 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.21
LogP ≤ 57.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(1S)-1-(chloromethyl)-3-[5-[[5-[(4-methyl-4-sulfanylpentanoyl)amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(chloromethyl)-3-[5-[[5-[(4-methyl-4-sulfanylpentanoyl)amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?
The IUPAC name of [(1S)-1-(chloromethyl)-3-[5-[[5-[(4-methyl-4-sulfanylpentanoyl)amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate (CID 56949632) is [(1S)-1-(chloromethyl)-3-[5-[[5-[(4-methyl-4-sulfanylpentanoyl)amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate.
What is the SMILES notation for [(1S)-1-(chloromethyl)-3-[5-[[5-[(4-methyl-4-sulfanylpentanoyl)amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?
The canonical SMILES for [(1S)-1-(chloromethyl)-3-[5-[[5-[(4-methyl-4-sulfanylpentanoyl)amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate is CC(C)(S)CCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(OP(=O)(O)O)c5ccccc65)cc4c3)cc2c1.
What is the InChIKey of [(1S)-1-(chloromethyl)-3-[5-[[5-[(4-methyl-4-sulfanylpentanoyl)amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?
The InChIKey is ZINJYGJHAXFIKG-JOCHJYFZSA-N. The full InChI is InChI=1S/C37H35ClN5O7PS/c1-37(2,52)12-11-33(44)39-23-7-9-27-20(13-23)15-29(41-27)35(45)40-24-8-10-28-21(14-24)16-30(42-28)36(46)43-19-22(18-38)34-26-6-4-3-5-25(26)32(17-31(34)43)50-51(47,48)49/h3-10,13-17,22,41-42,52H,11-12,18-19H2,1-2H3,(H,39,44)(H,40,45)(H2,47,48,49)/t22-/m1/s1.
What are the key properties of [(1S)-1-(chloromethyl)-3-[5-[[5-[(4-methyl-4-sulfanylpentanoyl)amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?
[(1S)-1-(chloromethyl)-3-[5-[[5-[(4-methyl-4-sulfanylpentanoyl)amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate has a molecular weight of 760.21 g/mol, XLogP of 7.94, 10 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(chloromethyl)-3-[5-[[5-[(4-methyl-4-sulfanylpentanoyl)amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate is sourced from PubChem (CID 56949632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).