2,2,2-trichloroethyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate

C25H28Cl3N5O4 — CID 172867851

IUPAC2,2,2-trichloroethyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate
SMILESC[C@H](NC(=O)[C@H]1C[C@H](c2ccccc2)CN1)C(=O)NCc1ccc(C(N)=NC(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C25H28Cl3N5O4/c1-15(32-23(35)20-11-19(13-30-20)17-5-3-2-4-6-17)22(34)31-12-16-7-9-18(10-8-16)21(29)33-24(36)37-14-25(26,27)28/h2-10,15,19-20,30H,11-14H2,1H3,(H,31,34)(H,32,35)(H2,29,33,36)/t15-,19-,20+/m0/s1
InChIKeyRHJHNESFAJXCST-RYGJVYDSSA-N
MW568.89 g/mol
LogP3.17
Rot. Bonds8

About 2,2,2-trichloroethyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate

2,2,2-trichloroethyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate (PubChem CID 172867851) has the molecular formula C25H28Cl3N5O4 and a molecular weight of 568.89 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate
PubChem CID172867851
Molecular FormulaC25H28Cl3N5O4
Molecular Weight568.89 g/mol
Exact Mass567.12
IUPAC Name2,2,2-trichloroethyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate
SMILESC[C@H](NC(=O)[C@H]1C[C@H](c2ccccc2)CN1)C(=O)NCc1ccc(C(N)=NC(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C25H28Cl3N5O4/c1-15(32-23(35)20-11-19(13-30-20)17-5-3-2-4-6-17)22(34)31-12-16-7-9-18(10-8-16)21(29)33-24(36)37-14-25(26,27)28/h2-10,15,19-20,30H,11-14H2,1H3,(H,31,34)(H,32,35)(H2,29,33,36)/t15-,19-,20+/m0/s1
InChIKeyRHJHNESFAJXCST-RYGJVYDSSA-N
XLogP3.17
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.89
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate (CID 172867851) is 2,2,2-trichloroethyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate is C[C@H](NC(=O)[C@H]1C[C@H](c2ccccc2)CN1)C(=O)NCc1ccc(C(N)=NC(=O)OCC(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2,2,2-trichloroethyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate?
The InChIKey is RHJHNESFAJXCST-RYGJVYDSSA-N. The full InChI is InChI=1S/C25H28Cl3N5O4/c1-15(32-23(35)20-11-19(13-30-20)17-5-3-2-4-6-17)22(34)31-12-16-7-9-18(10-8-16)21(29)33-24(36)37-14-25(26,27)28/h2-10,15,19-20,30H,11-14H2,1H3,(H,31,34)(H,32,35)(H2,29,33,36)/t15-,19-,20+/m0/s1.
What are the key properties of 2,2,2-trichloroethyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate?
2,2,2-trichloroethyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate has a molecular weight of 568.89 g/mol, XLogP of 3.17, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate is sourced from PubChem (CID 172867851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).