(2S)-2-[[(2S)-2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-imidazol-4-yl)methyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid

C23H30FN5O4 — CID 11496285

IUPAC(2S)-2-[[(2S)-2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-imidazol-4-yl)methyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid
SMILESCc1[nH]cnc1CN1CCN(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C23H30FN5O4/c1-14(2)10-18(22(31)32)27-23(33)29-9-8-28(12-19-15(3)25-13-26-19)21(30)20(29)11-16-4-6-17(24)7-5-16/h4-7,13-14,18,20H,8-12H2,1-3H3,(H,25,26)(H,27,33)(H,31,32)/t18-,20-/m0/s1
InChIKeyHUHGUVQBZPBWOL-ICSRJNTNSA-N
MW459.52 g/mol
LogP2.32
Rot. Bonds8

About (2S)-2-[[(2S)-2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-imidazol-4-yl)methyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-imidazol-4-yl)methyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 11496285) has the molecular formula C23H30FN5O4 and a molecular weight of 459.52 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-imidazol-4-yl)methyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-imidazol-4-yl)methyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid
PubChem CID11496285
Molecular FormulaC23H30FN5O4
Molecular Weight459.52 g/mol
Exact Mass459.23
IUPAC Name(2S)-2-[[(2S)-2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-imidazol-4-yl)methyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid
SMILESCc1[nH]cnc1CN1CCN(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C23H30FN5O4/c1-14(2)10-18(22(31)32)27-23(33)29-9-8-28(12-19-15(3)25-13-26-19)21(30)20(29)11-16-4-6-17(24)7-5-16/h4-7,13-14,18,20H,8-12H2,1-3H3,(H,25,26)(H,27,33)(H,31,32)/t18-,20-/m0/s1
InChIKeyHUHGUVQBZPBWOL-ICSRJNTNSA-N
XLogP2.32
TPSA118.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-imidazol-4-yl)methyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid
CID 10115187
2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid
CID 43092855
(2R)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119363163
N-[(4-fluorophenyl)methyl]-2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
CID 56916075
2-[(4-fluorophenyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 3676816
2-(4-fluorophenyl)-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]acetamide
CID 110351359
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
(2S)-2-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 2282609
(2S)-2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 61137913
2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 43353252
2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetic acid
CID 110284427
2-[1-(4-fluorophenyl)propan-2-ylamino]-4-methylpentanoic acid
CID 114829624

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-imidazol-4-yl)methyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-imidazol-4-yl)methyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid (CID 11496285) is (2S)-2-[[(2S)-2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-imidazol-4-yl)methyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-imidazol-4-yl)methyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-imidazol-4-yl)methyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid is Cc1[nH]cnc1CN1CCN(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](Cc2ccc(F)cc2)C1=O.
What is the InChIKey of (2S)-2-[[(2S)-2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-imidazol-4-yl)methyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is HUHGUVQBZPBWOL-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H30FN5O4/c1-14(2)10-18(22(31)32)27-23(33)29-9-8-28(12-19-15(3)25-13-26-19)21(30)20(29)11-16-4-6-17(24)7-5-16/h4-7,13-14,18,20H,8-12H2,1-3H3,(H,25,26)(H,27,33)(H,31,32)/t18-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-imidazol-4-yl)methyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-imidazol-4-yl)methyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 459.52 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-imidazol-4-yl)methyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 11496285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).