5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

C62H59N7O10 — CID 118722308

IUPAC5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
SMILESC[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIInChI=1S/C62H59N7O10/c1-37(56(70)66-52(58(72)63-35-39-14-8-6-9-15-39)34-62(77)49-18-12-13-19-50(49)67-61(62)76)64-59(73)51(30-38-20-25-44(26-21-38)78-36-40-16-10-7-11-17-40)65-57(71)41-22-27-45(48(31-41)60(74)75)55-46-28-23-42(68(2)3)32-53(46)79-54-33-43(69(4)5)24-29-47(54)55/h6-29,31-33,37,51-52,77H,30,34-36H2,1-5H3,(H5-,63,64,65,66,67,70,71,72,73,74,75,76)/t37-,51-,52-,62+/m0/s1
InChIKeyYBLZAKLQGKDODC-LAXDVHAQSA-N
MW1062.19 g/mol
LogP5.12
Rot. Bonds19

About 5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 118722308) has the molecular formula C62H59N7O10 and a molecular weight of 1062.19 g/mol. Its IUPAC name is 5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

Compound Name5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
PubChem CID118722308
Molecular FormulaC62H59N7O10
Molecular Weight1062.19 g/mol
Exact Mass1061.43
IUPAC Name5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
SMILESC[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIInChI=1S/C62H59N7O10/c1-37(56(70)66-52(58(72)63-35-39-14-8-6-9-15-39)34-62(77)49-18-12-13-19-50(49)67-61(62)76)64-59(73)51(30-38-20-25-44(26-21-38)78-36-40-16-10-7-11-17-40)65-57(71)41-22-27-45(48(31-41)60(74)75)55-46-28-23-42(68(2)3)32-53(46)79-54-33-43(69(4)5)24-29-47(54)55/h6-29,31-33,37,51-52,77H,30,34-36H2,1-5H3,(H5-,63,64,65,66,67,70,71,72,73,74,75,76)/t37-,51-,52-,62+/m0/s1
InChIKeyYBLZAKLQGKDODC-LAXDVHAQSA-N
XLogP5.12
TPSA234.48 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001062.19
LogP ≤ 55.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The IUPAC name of 5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 118722308) is 5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.
What is the SMILES notation for 5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The canonical SMILES for 5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1.
What is the InChIKey of 5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The InChIKey is YBLZAKLQGKDODC-LAXDVHAQSA-N. The full InChI is InChI=1S/C62H59N7O10/c1-37(56(70)66-52(58(72)63-35-39-14-8-6-9-15-39)34-62(77)49-18-12-13-19-50(49)67-61(62)76)64-59(73)51(30-38-20-25-44(26-21-38)78-36-40-16-10-7-11-17-40)65-57(71)41-22-27-45(48(31-41)60(74)75)55-46-28-23-42(68(2)3)32-53(46)79-54-33-43(69(4)5)24-29-47(54)55/h6-29,31-33,37,51-52,77H,30,34-36H2,1-5H3,(H5-,63,64,65,66,67,70,71,72,73,74,75,76)/t37-,51-,52-,62+/m0/s1.
What are the key properties of 5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 1062.19 g/mol, XLogP of 5.12, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 118722308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).