(2R)-1-[(2R)-2-amino-5,5,5-trichloropentanoyl]-3-[[[(2S)-5,5,5-trichloro-1-[(2R)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]amino]methoxy]-2-(3,3,3-trichloropropyl)-2H-pyrrol-5-one

C26H30Cl12N4O6 — CID 144970778

IUPAC(2R)-1-[(2R)-2-amino-5,5,5-trichloropentanoyl]-3-[[[(2S)-5,5,5-trichloro-1-[(2R)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]amino]methoxy]-2-(3,3,3-trichloropropyl)-2H-pyrrol-5-one
SMILESCOC1=CC(=O)N(C(=O)[C@H](CCC(Cl)(Cl)Cl)NCOC2=CC(=O)N(C(=O)[C@H](N)CCC(Cl)(Cl)Cl)[C@@H]2CCC(Cl)(Cl)Cl)[C@@H]1CCC(Cl)(Cl)Cl
InChIInChI=1S/C26H30Cl12N4O6/c1-47-17-10-19(43)42(15(17)4-8-25(33,34)35)22(46)14(3-7-24(30,31)32)40-12-48-18-11-20(44)41(16(18)5-9-26(36,37)38)21(45)13(39)2-6-23(27,28)29/h10-11,13-16,40H,2-9,12,39H2,1H3/t13-,14+,15-,16-/m1/s1
InChIKeyZUUJGIVOWDNUGL-QKPAOTATSA-N
MW919.98 g/mol
LogP7.74
Rot. Bonds15

About (2R)-1-[(2R)-2-amino-5,5,5-trichloropentanoyl]-3-[[[(2S)-5,5,5-trichloro-1-[(2R)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]amino]methoxy]-2-(3,3,3-trichloropropyl)-2H-pyrrol-5-one

(2R)-1-[(2R)-2-amino-5,5,5-trichloropentanoyl]-3-[[[(2S)-5,5,5-trichloro-1-[(2R)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]amino]methoxy]-2-(3,3,3-trichloropropyl)-2H-pyrrol-5-one (PubChem CID 144970778) has the molecular formula C26H30Cl12N4O6 and a molecular weight of 919.98 g/mol. Its IUPAC name is (2R)-1-[(2R)-2-amino-5,5,5-trichloropentanoyl]-3-[[[(2S)-5,5,5-trichloro-1-[(2R)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]amino]methoxy]-2-(3,3,3-trichloropropyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-1-[(2R)-2-amino-5,5,5-trichloropentanoyl]-3-[[[(2S)-5,5,5-trichloro-1-[(2R)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]amino]methoxy]-2-(3,3,3-trichloropropyl)-2H-pyrrol-5-one
PubChem CID144970778
Molecular FormulaC26H30Cl12N4O6
Molecular Weight919.98 g/mol
Exact Mass913.84
IUPAC Name(2R)-1-[(2R)-2-amino-5,5,5-trichloropentanoyl]-3-[[[(2S)-5,5,5-trichloro-1-[(2R)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]amino]methoxy]-2-(3,3,3-trichloropropyl)-2H-pyrrol-5-one
SMILESCOC1=CC(=O)N(C(=O)[C@H](CCC(Cl)(Cl)Cl)NCOC2=CC(=O)N(C(=O)[C@H](N)CCC(Cl)(Cl)Cl)[C@@H]2CCC(Cl)(Cl)Cl)[C@@H]1CCC(Cl)(Cl)Cl
InChIInChI=1S/C26H30Cl12N4O6/c1-47-17-10-19(43)42(15(17)4-8-25(33,34)35)22(46)14(3-7-24(30,31)32)40-12-48-18-11-20(44)41(16(18)5-9-26(36,37)38)21(45)13(39)2-6-23(27,28)29/h10-11,13-16,40H,2-9,12,39H2,1H3/t13-,14+,15-,16-/m1/s1
InChIKeyZUUJGIVOWDNUGL-QKPAOTATSA-N
XLogP7.74
TPSA131.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.98
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R)-2-amino-5,5,5-trichloropentanoyl]-3-[[[(2S)-5,5,5-trichloro-1-[(2R)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]amino]methoxy]-2-(3,3,3-trichloropropyl)-2H-pyrrol-5-one?
The IUPAC name of (2R)-1-[(2R)-2-amino-5,5,5-trichloropentanoyl]-3-[[[(2S)-5,5,5-trichloro-1-[(2R)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]amino]methoxy]-2-(3,3,3-trichloropropyl)-2H-pyrrol-5-one (CID 144970778) is (2R)-1-[(2R)-2-amino-5,5,5-trichloropentanoyl]-3-[[[(2S)-5,5,5-trichloro-1-[(2R)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]amino]methoxy]-2-(3,3,3-trichloropropyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-1-[(2R)-2-amino-5,5,5-trichloropentanoyl]-3-[[[(2S)-5,5,5-trichloro-1-[(2R)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]amino]methoxy]-2-(3,3,3-trichloropropyl)-2H-pyrrol-5-one?
The canonical SMILES for (2R)-1-[(2R)-2-amino-5,5,5-trichloropentanoyl]-3-[[[(2S)-5,5,5-trichloro-1-[(2R)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]amino]methoxy]-2-(3,3,3-trichloropropyl)-2H-pyrrol-5-one is COC1=CC(=O)N(C(=O)[C@H](CCC(Cl)(Cl)Cl)NCOC2=CC(=O)N(C(=O)[C@H](N)CCC(Cl)(Cl)Cl)[C@@H]2CCC(Cl)(Cl)Cl)[C@@H]1CCC(Cl)(Cl)Cl.
What is the InChIKey of (2R)-1-[(2R)-2-amino-5,5,5-trichloropentanoyl]-3-[[[(2S)-5,5,5-trichloro-1-[(2R)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]amino]methoxy]-2-(3,3,3-trichloropropyl)-2H-pyrrol-5-one?
The InChIKey is ZUUJGIVOWDNUGL-QKPAOTATSA-N. The full InChI is InChI=1S/C26H30Cl12N4O6/c1-47-17-10-19(43)42(15(17)4-8-25(33,34)35)22(46)14(3-7-24(30,31)32)40-12-48-18-11-20(44)41(16(18)5-9-26(36,37)38)21(45)13(39)2-6-23(27,28)29/h10-11,13-16,40H,2-9,12,39H2,1H3/t13-,14+,15-,16-/m1/s1.
What are the key properties of (2R)-1-[(2R)-2-amino-5,5,5-trichloropentanoyl]-3-[[[(2S)-5,5,5-trichloro-1-[(2R)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]amino]methoxy]-2-(3,3,3-trichloropropyl)-2H-pyrrol-5-one?
(2R)-1-[(2R)-2-amino-5,5,5-trichloropentanoyl]-3-[[[(2S)-5,5,5-trichloro-1-[(2R)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]amino]methoxy]-2-(3,3,3-trichloropropyl)-2H-pyrrol-5-one has a molecular weight of 919.98 g/mol, XLogP of 7.74, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R)-2-amino-5,5,5-trichloropentanoyl]-3-[[[(2S)-5,5,5-trichloro-1-[(2R)-3-methoxy-5-oxo-2-(3,3,3-trichloropropyl)-2H-pyrrol-1-yl]-1-oxopentan-2-yl]amino]methoxy]-2-(3,3,3-trichloropropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 144970778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).