(2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]butanamide

C29H35F3N8O4 — CID 69283423

IUPAC(2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]butanamide
SMILESNCC1CN(C(=O)C[C@H](N)C(=O)N[C@@H](Cc2ccc(OC(F)(F)F)cc2)C(=O)Nc2cnc3ccccc3c2)CC(CN)N1
InChIInChI=1S/C29H35F3N8O4/c30-29(31,32)44-22-7-5-17(6-8-22)9-25(28(43)38-19-10-18-3-1-2-4-24(18)36-14-19)39-27(42)23(35)11-26(41)40-15-20(12-33)37-21(13-34)16-40/h1-8,10,14,20-21,23,25,37H,9,11-13,15-16,33-35H2,(H,38,43)(H,39,42)/t20?,21?,23-,25-/m0/s1
InChIKeyHLULWUHATNDALG-KGADMLNHSA-N
MW616.65 g/mol
LogP0.60
Rot. Bonds11

About (2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]butanamide

(2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]butanamide (PubChem CID 69283423) has the molecular formula C29H35F3N8O4 and a molecular weight of 616.65 g/mol. Its IUPAC name is (2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]butanamide
PubChem CID69283423
Molecular FormulaC29H35F3N8O4
Molecular Weight616.65 g/mol
Exact Mass616.27
IUPAC Name(2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]butanamide
SMILESNCC1CN(C(=O)C[C@H](N)C(=O)N[C@@H](Cc2ccc(OC(F)(F)F)cc2)C(=O)Nc2cnc3ccccc3c2)CC(CN)N1
InChIInChI=1S/C29H35F3N8O4/c30-29(31,32)44-22-7-5-17(6-8-22)9-25(28(43)38-19-10-18-3-1-2-4-24(18)36-14-19)39-27(42)23(35)11-26(41)40-15-20(12-33)37-21(13-34)16-40/h1-8,10,14,20-21,23,25,37H,9,11-13,15-16,33-35H2,(H,38,43)(H,39,42)/t20?,21?,23-,25-/m0/s1
InChIKeyHLULWUHATNDALG-KGADMLNHSA-N
XLogP0.60
TPSA190.72 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.65
LogP ≤ 50.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]butanamide?
The IUPAC name of (2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]butanamide (CID 69283423) is (2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]butanamide?
The canonical SMILES for (2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]butanamide is NCC1CN(C(=O)C[C@H](N)C(=O)N[C@@H](Cc2ccc(OC(F)(F)F)cc2)C(=O)Nc2cnc3ccccc3c2)CC(CN)N1.
What is the InChIKey of (2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]butanamide?
The InChIKey is HLULWUHATNDALG-KGADMLNHSA-N. The full InChI is InChI=1S/C29H35F3N8O4/c30-29(31,32)44-22-7-5-17(6-8-22)9-25(28(43)38-19-10-18-3-1-2-4-24(18)36-14-19)39-27(42)23(35)11-26(41)40-15-20(12-33)37-21(13-34)16-40/h1-8,10,14,20-21,23,25,37H,9,11-13,15-16,33-35H2,(H,38,43)(H,39,42)/t20?,21?,23-,25-/m0/s1.
What are the key properties of (2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]butanamide?
(2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]butanamide has a molecular weight of 616.65 g/mol, XLogP of 0.60, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]butanamide is sourced from PubChem (CID 69283423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).