(2S)-2-acetamido-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]butanediamide

C19H24FN5O5 — CID 167000058

IUPAC(2S)-2-acetamido-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]butanediamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](CC(N)=O)NC(C)=O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H24FN5O5/c1-11(26)24-16(8-17(22)28)19(30)25-15(7-6-14(27)9-21)18(29)23-10-12-2-4-13(20)5-3-12/h2-5,9,15-16,21H,6-8,10H2,1H3,(H2,22,28)(H,23,29)(H,24,26)(H,25,30)/b21-9+/t15-,16-/m0/s1
InChIKeyZMBSMFGRQZEDQB-PDTULXRVSA-N
MW421.43 g/mol
LogP-0.69
Rot. Bonds12

About (2S)-2-acetamido-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]butanediamide

(2S)-2-acetamido-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]butanediamide (PubChem CID 167000058) has the molecular formula C19H24FN5O5 and a molecular weight of 421.43 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]butanediamide
PubChem CID167000058
Molecular FormulaC19H24FN5O5
Molecular Weight421.43 g/mol
Exact Mass421.18
IUPAC Name(2S)-2-acetamido-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]butanediamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](CC(N)=O)NC(C)=O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H24FN5O5/c1-11(26)24-16(8-17(22)28)19(30)25-15(7-6-14(27)9-21)18(29)23-10-12-2-4-13(20)5-3-12/h2-5,9,15-16,21H,6-8,10H2,1H3,(H2,22,28)(H,23,29)(H,24,26)(H,25,30)/b21-9+/t15-,16-/m0/s1
InChIKeyZMBSMFGRQZEDQB-PDTULXRVSA-N
XLogP-0.69
TPSA171.31 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 5-0.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-acetamido-5-[[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid
CID 167000598
(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167000910
(2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[(2S)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]-5-oxohexanamide
CID 167000044
(2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[(2S)-4-methyl-2-(propanoylamino)pentanoyl]amino]-5-oxohexanamide
CID 167000721
(2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[2-(2-methylpropanoylamino)acetyl]amino]-5-oxohexanamide
CID 167000069
(2S)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167001121
(2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[(2S)-3-methyl-2-(propanoylamino)pentanoyl]amino]-5-oxohexanamide
CID 167000546
(2S)-2-[[(2S)-2-acetamido-3-cyclopentylpropanoyl]amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167001122
(2S)-1-acetyl-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]pyrrolidine-2-carboxamide
CID 167001056
(2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-6-imino-N-[(4-methylphenyl)methyl]-5-oxohexanamide
CID 167000292
(2S)-2-[(2-acetamidoacetyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167000065
(2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-N-benzyl-6-imino-5-oxohexanamide
CID 167000283

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]butanediamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]butanediamide (CID 167000058) is (2S)-2-acetamido-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]butanediamide is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](CC(N)=O)NC(C)=O)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]butanediamide?
The InChIKey is ZMBSMFGRQZEDQB-PDTULXRVSA-N. The full InChI is InChI=1S/C19H24FN5O5/c1-11(26)24-16(8-17(22)28)19(30)25-15(7-6-14(27)9-21)18(29)23-10-12-2-4-13(20)5-3-12/h2-5,9,15-16,21H,6-8,10H2,1H3,(H2,22,28)(H,23,29)(H,24,26)(H,25,30)/b21-9+/t15-,16-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]butanediamide?
(2S)-2-acetamido-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]butanediamide has a molecular weight of 421.43 g/mol, XLogP of -0.69, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]butanediamide is sourced from PubChem (CID 167000058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).