[[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-3-chloro-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid

C21H29ClFN5O5 — CID 174442724

IUPAC[[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-3-chloro-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid
SMILES[H]/N=C(\CC(C)C(N)C(=O)OC(C)(C)C)c1c(F)cc(C(=O)NNC(=O)O)c(NC2CC2)c1Cl
InChIInChI=1S/C21H29ClFN5O5/c1-9(16(25)19(30)33-21(2,3)4)7-13(24)14-12(23)8-11(18(29)27-28-20(31)32)17(15(14)22)26-10-5-6-10/h8-10,16,24,26,28H,5-7,25H2,1-4H3,(H,27,29)(H,31,32)/b24-13+
InChIKeyKVERNNJSNAOUMZ-ZMOGYAJESA-N
MW485.94 g/mol
LogP3.03
Rot. Bonds8

About [[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-3-chloro-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid

[[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-3-chloro-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid (PubChem CID 174442724) has the molecular formula C21H29ClFN5O5 and a molecular weight of 485.94 g/mol. Its IUPAC name is [[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-3-chloro-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid.

Molecular Properties

Compound Name[[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-3-chloro-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid
PubChem CID174442724
Molecular FormulaC21H29ClFN5O5
Molecular Weight485.94 g/mol
Exact Mass485.18
IUPAC Name[[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-3-chloro-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid
SMILES[H]/N=C(\CC(C)C(N)C(=O)OC(C)(C)C)c1c(F)cc(C(=O)NNC(=O)O)c(NC2CC2)c1Cl
InChIInChI=1S/C21H29ClFN5O5/c1-9(16(25)19(30)33-21(2,3)4)7-13(24)14-12(23)8-11(18(29)27-28-20(31)32)17(15(14)22)26-10-5-6-10/h8-10,16,24,26,28H,5-7,25H2,1-4H3,(H,27,29)(H,31,32)/b24-13+
InChIKeyKVERNNJSNAOUMZ-ZMOGYAJESA-N
XLogP3.03
TPSA166.63 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.94
LogP ≤ 53.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-3-chloro-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid?
The IUPAC name of [[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-3-chloro-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid (CID 174442724) is [[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-3-chloro-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid.
What is the SMILES notation for [[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-3-chloro-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid?
The canonical SMILES for [[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-3-chloro-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid is [H]/N=C(\CC(C)C(N)C(=O)OC(C)(C)C)c1c(F)cc(C(=O)NNC(=O)O)c(NC2CC2)c1Cl.
What is the InChIKey of [[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-3-chloro-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid?
The InChIKey is KVERNNJSNAOUMZ-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H29ClFN5O5/c1-9(16(25)19(30)33-21(2,3)4)7-13(24)14-12(23)8-11(18(29)27-28-20(31)32)17(15(14)22)26-10-5-6-10/h8-10,16,24,26,28H,5-7,25H2,1-4H3,(H,27,29)(H,31,32)/b24-13+.
What are the key properties of [[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-3-chloro-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid?
[[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-3-chloro-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid has a molecular weight of 485.94 g/mol, XLogP of 3.03, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-3-chloro-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid is sourced from PubChem (CID 174442724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).