(2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(2,5-difluorophenyl)butanamide

C21H25F2N5O2 — CID 147582488

IUPAC(2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(2,5-difluorophenyl)butanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H](N)CCc2cc(F)ccc2F)cc1
InChIInChI=1S/C21H25F2N5O2/c1-12(20(29)27-11-13-2-4-14(5-3-13)19(25)26)28-21(30)18(24)9-6-15-10-16(22)7-8-17(15)23/h2-5,7-8,10,12,18H,6,9,11,24H2,1H3,(H3,25,26)(H,27,29)(H,28,30)/t12-,18+/m0/s1
InChIKeyFWRVFPVVTVQRRN-KPZWWZAWSA-N
MW417.46 g/mol
LogP1.33
Rot. Bonds9

About (2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(2,5-difluorophenyl)butanamide

(2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(2,5-difluorophenyl)butanamide (PubChem CID 147582488) has the molecular formula C21H25F2N5O2 and a molecular weight of 417.46 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(2,5-difluorophenyl)butanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(2,5-difluorophenyl)butanamide
PubChem CID147582488
Molecular FormulaC21H25F2N5O2
Molecular Weight417.46 g/mol
Exact Mass417.20
IUPAC Name(2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(2,5-difluorophenyl)butanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H](N)CCc2cc(F)ccc2F)cc1
InChIInChI=1S/C21H25F2N5O2/c1-12(20(29)27-11-13-2-4-14(5-3-13)19(25)26)28-21(30)18(24)9-6-15-10-16(22)7-8-17(15)23/h2-5,7-8,10,12,18H,6,9,11,24H2,1H3,(H3,25,26)(H,27,29)(H,28,30)/t12-,18+/m0/s1
InChIKeyFWRVFPVVTVQRRN-KPZWWZAWSA-N
XLogP1.33
TPSA134.09 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(2,5-difluorophenyl)butanamide?
The IUPAC name of (2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(2,5-difluorophenyl)butanamide (CID 147582488) is (2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(2,5-difluorophenyl)butanamide.
What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(2,5-difluorophenyl)butanamide?
The canonical SMILES for (2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(2,5-difluorophenyl)butanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H](N)CCc2cc(F)ccc2F)cc1.
What is the InChIKey of (2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(2,5-difluorophenyl)butanamide?
The InChIKey is FWRVFPVVTVQRRN-KPZWWZAWSA-N. The full InChI is InChI=1S/C21H25F2N5O2/c1-12(20(29)27-11-13-2-4-14(5-3-13)19(25)26)28-21(30)18(24)9-6-15-10-16(22)7-8-17(15)23/h2-5,7-8,10,12,18H,6,9,11,24H2,1H3,(H3,25,26)(H,27,29)(H,28,30)/t12-,18+/m0/s1.
What are the key properties of (2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(2,5-difluorophenyl)butanamide?
(2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(2,5-difluorophenyl)butanamide has a molecular weight of 417.46 g/mol, XLogP of 1.33, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(2,5-difluorophenyl)butanamide is sourced from PubChem (CID 147582488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).