benzyl N-[(5S)-5-amino-6-oxo-6-[[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]hexyl]carbamate;hydrochloride

C24H30ClF3N4O4 — CID 70616060

IUPACbenzyl N-[(5S)-5-amino-6-oxo-6-[[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]hexyl]carbamate;hydrochloride
SMILESC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C24H29F3N4O4.ClH/c1-16(21(32)31-19-12-10-18(11-13-19)24(25,26)27)30-22(33)20(28)9-5-6-14-29-23(34)35-15-17-7-3-2-4-8-17;/h2-4,7-8,10-13,16,20H,5-6,9,14-15,28H2,1H3,(H,29,34)(H,30,33)(H,31,32);1H/t16-,20-;/m0./s1
InChIKeyQAOBVUYWWNUHLB-XXRBRTKDSA-N
MW530.98 g/mol
LogP3.99
Rot. Bonds11

About benzyl N-[(5S)-5-amino-6-oxo-6-[[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]hexyl]carbamate;hydrochloride

benzyl N-[(5S)-5-amino-6-oxo-6-[[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]hexyl]carbamate;hydrochloride (PubChem CID 70616060) has the molecular formula C24H30ClF3N4O4 and a molecular weight of 530.98 g/mol. Its IUPAC name is benzyl N-[(5S)-5-amino-6-oxo-6-[[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]hexyl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[(5S)-5-amino-6-oxo-6-[[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]hexyl]carbamate;hydrochloride
PubChem CID70616060
Molecular FormulaC24H30ClF3N4O4
Molecular Weight530.98 g/mol
Exact Mass530.19
IUPAC Namebenzyl N-[(5S)-5-amino-6-oxo-6-[[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]hexyl]carbamate;hydrochloride
SMILESC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C24H29F3N4O4.ClH/c1-16(21(32)31-19-12-10-18(11-13-19)24(25,26)27)30-22(33)20(28)9-5-6-14-29-23(34)35-15-17-7-3-2-4-8-17;/h2-4,7-8,10-13,16,20H,5-6,9,14-15,28H2,1H3,(H,29,34)(H,30,33)(H,31,32);1H/t16-,20-;/m0./s1
InChIKeyQAOBVUYWWNUHLB-XXRBRTKDSA-N
XLogP3.99
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.98
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-5-amino-6-oxo-6-[[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]hexyl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[(5S)-5-amino-6-oxo-6-[[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]hexyl]carbamate;hydrochloride (CID 70616060) is benzyl N-[(5S)-5-amino-6-oxo-6-[[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]hexyl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[(5S)-5-amino-6-oxo-6-[[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]hexyl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[(5S)-5-amino-6-oxo-6-[[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]hexyl]carbamate;hydrochloride is C[C@H](NC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1.Cl.
What is the InChIKey of benzyl N-[(5S)-5-amino-6-oxo-6-[[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]hexyl]carbamate;hydrochloride?
The InChIKey is QAOBVUYWWNUHLB-XXRBRTKDSA-N. The full InChI is InChI=1S/C24H29F3N4O4.ClH/c1-16(21(32)31-19-12-10-18(11-13-19)24(25,26)27)30-22(33)20(28)9-5-6-14-29-23(34)35-15-17-7-3-2-4-8-17;/h2-4,7-8,10-13,16,20H,5-6,9,14-15,28H2,1H3,(H,29,34)(H,30,33)(H,31,32);1H/t16-,20-;/m0./s1.
What are the key properties of benzyl N-[(5S)-5-amino-6-oxo-6-[[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]hexyl]carbamate;hydrochloride?
benzyl N-[(5S)-5-amino-6-oxo-6-[[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]hexyl]carbamate;hydrochloride has a molecular weight of 530.98 g/mol, XLogP of 3.99, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-5-amino-6-oxo-6-[[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]hexyl]carbamate;hydrochloride is sourced from PubChem (CID 70616060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).