ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate;2,2,2-trifluoroacetic acid

C26H33ClF3N5O7 — CID 56643204

IUPACethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)C[C@@H](C#N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H32ClN5O5.C2HF3O2/c1-5-35-19(31)12-15(13-26)28-22(33)18-7-6-10-30(18)23(34)20(24(2,3)4)29-21(32)14-8-9-17(27)16(25)11-14;3-2(4,5)1(6)7/h8-9,11,15,18,20H,5-7,10,12,27H2,1-4H3,(H,28,33)(H,29,32);(H,6,7)/t15-,18-,20+;/m0./s1
InChIKeyJNIAPGHWQMRSDV-KMBTUZTLSA-N
MW620.03 g/mol
LogP2.65
Rot. Bonds8

About ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate;2,2,2-trifluoroacetic acid

ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate;2,2,2-trifluoroacetic acid (PubChem CID 56643204) has the molecular formula C26H33ClF3N5O7 and a molecular weight of 620.03 g/mol. Its IUPAC name is ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate;2,2,2-trifluoroacetic acid
PubChem CID56643204
Molecular FormulaC26H33ClF3N5O7
Molecular Weight620.03 g/mol
Exact Mass619.20
IUPAC Nameethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)C[C@@H](C#N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H32ClN5O5.C2HF3O2/c1-5-35-19(31)12-15(13-26)28-22(33)18-7-6-10-30(18)23(34)20(24(2,3)4)29-21(32)14-8-9-17(27)16(25)11-14;3-2(4,5)1(6)7/h8-9,11,15,18,20H,5-7,10,12,27H2,1-4H3,(H,28,33)(H,29,32);(H,6,7)/t15-,18-,20+;/m0./s1
InChIKeyJNIAPGHWQMRSDV-KMBTUZTLSA-N
XLogP2.65
TPSA191.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.03
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate;2,2,2-trifluoroacetic acid (CID 56643204) is ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate;2,2,2-trifluoroacetic acid is CCOC(=O)C[C@@H](C#N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate;2,2,2-trifluoroacetic acid?
The InChIKey is JNIAPGHWQMRSDV-KMBTUZTLSA-N. The full InChI is InChI=1S/C24H32ClN5O5.C2HF3O2/c1-5-35-19(31)12-15(13-26)28-22(33)18-7-6-10-30(18)23(34)20(24(2,3)4)29-21(32)14-8-9-17(27)16(25)11-14;3-2(4,5)1(6)7/h8-9,11,15,18,20H,5-7,10,12,27H2,1-4H3,(H,28,33)(H,29,32);(H,6,7)/t15-,18-,20+;/m0./s1.
What are the key properties of ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate;2,2,2-trifluoroacetic acid?
ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 620.03 g/mol, XLogP of 2.65, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyanopropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56643204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).