[[amino-[4-[(3S)-2-oxo-3-[[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate

C23H28F3N7O7 — CID 173253989

IUPAC[[amino-[4-[(3S)-2-oxo-3-[[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)ON=C(N)c2ccc(N3CC[C@H](NC(=O)NCCC(=O)OC(=O)C(F)(F)F)C3=O)cc2)CC1
InChIInChI=1S/C23H28F3N7O7/c1-31-10-12-32(13-11-31)22(38)40-30-18(27)14-2-4-15(5-3-14)33-9-7-16(19(33)35)29-21(37)28-8-6-17(34)39-20(36)23(24,25)26/h2-5,16H,6-13H2,1H3,(H2,27,30)(H2,28,29,37)/t16-/m0/s1
InChIKeyZOBWFLFJIQSNGQ-INIZCTEOSA-N
MW571.51 g/mol
LogP0.12
Rot. Bonds7

About [[amino-[4-[(3S)-2-oxo-3-[[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate

[[amino-[4-[(3S)-2-oxo-3-[[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate (PubChem CID 173253989) has the molecular formula C23H28F3N7O7 and a molecular weight of 571.51 g/mol. Its IUPAC name is [[amino-[4-[(3S)-2-oxo-3-[[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[[amino-[4-[(3S)-2-oxo-3-[[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate
PubChem CID173253989
Molecular FormulaC23H28F3N7O7
Molecular Weight571.51 g/mol
Exact Mass571.20
IUPAC Name[[amino-[4-[(3S)-2-oxo-3-[[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)ON=C(N)c2ccc(N3CC[C@H](NC(=O)NCCC(=O)OC(=O)C(F)(F)F)C3=O)cc2)CC1
InChIInChI=1S/C23H28F3N7O7/c1-31-10-12-32(13-11-31)22(38)40-30-18(27)14-2-4-15(5-3-14)33-9-7-16(19(33)35)29-21(37)28-8-6-17(34)39-20(36)23(24,25)26/h2-5,16H,6-13H2,1H3,(H2,27,30)(H2,28,29,37)/t16-/m0/s1
InChIKeyZOBWFLFJIQSNGQ-INIZCTEOSA-N
XLogP0.12
TPSA175.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.51
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[amino-[4-[(3S)-2-oxo-3-[[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate 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 [[amino-[4-[(3S)-2-oxo-3-[[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [[amino-[4-[(3S)-2-oxo-3-[[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate (CID 173253989) is [[amino-[4-[(3S)-2-oxo-3-[[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [[amino-[4-[(3S)-2-oxo-3-[[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [[amino-[4-[(3S)-2-oxo-3-[[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)ON=C(N)c2ccc(N3CC[C@H](NC(=O)NCCC(=O)OC(=O)C(F)(F)F)C3=O)cc2)CC1.
What is the InChIKey of [[amino-[4-[(3S)-2-oxo-3-[[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate?
The InChIKey is ZOBWFLFJIQSNGQ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28F3N7O7/c1-31-10-12-32(13-11-31)22(38)40-30-18(27)14-2-4-15(5-3-14)33-9-7-16(19(33)35)29-21(37)28-8-6-17(34)39-20(36)23(24,25)26/h2-5,16H,6-13H2,1H3,(H2,27,30)(H2,28,29,37)/t16-/m0/s1.
What are the key properties of [[amino-[4-[(3S)-2-oxo-3-[[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate?
[[amino-[4-[(3S)-2-oxo-3-[[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate has a molecular weight of 571.51 g/mol, XLogP of 0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[4-[(3S)-2-oxo-3-[[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 173253989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).