[4-[[[2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-fluoropropanoyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid

C29H32FN5O4 — CID 162348959

IUPAC[4-[[[2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-fluoropropanoyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid
SMILES[H]/N=C(/c1ccc(CNC(=O)C(CF)NC(=O)[C@H](N)CCc2ccccc2)cc1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C29H32FN5O4/c30-17-25(34-27(36)24(31)16-13-20-7-3-1-4-8-20)28(37)33-18-21-11-14-23(15-12-21)26(32)35(29(38)39)19-22-9-5-2-6-10-22/h1-12,14-15,24-25,32H,13,16-19,31H2,(H,33,37)(H,34,36)(H,38,39)/b32-26-/t24-,25?/m1/s1
InChIKeyPZJDLCHHAQJUEJ-BLCYSHAOSA-N
MW533.60 g/mol
LogP3.22
Rot. Bonds12

About [4-[[[2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-fluoropropanoyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid

[4-[[[2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-fluoropropanoyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid (PubChem CID 162348959) has the molecular formula C29H32FN5O4 and a molecular weight of 533.60 g/mol. Its IUPAC name is [4-[[[2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-fluoropropanoyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid.

Molecular Properties

Compound Name[4-[[[2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-fluoropropanoyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid
PubChem CID162348959
Molecular FormulaC29H32FN5O4
Molecular Weight533.60 g/mol
Exact Mass533.24
IUPAC Name[4-[[[2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-fluoropropanoyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid
SMILES[H]/N=C(/c1ccc(CNC(=O)C(CF)NC(=O)[C@H](N)CCc2ccccc2)cc1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C29H32FN5O4/c30-17-25(34-27(36)24(31)16-13-20-7-3-1-4-8-20)28(37)33-18-21-11-14-23(15-12-21)26(32)35(29(38)39)19-22-9-5-2-6-10-22/h1-12,14-15,24-25,32H,13,16-19,31H2,(H,33,37)(H,34,36)(H,38,39)/b32-26-/t24-,25?/m1/s1
InChIKeyPZJDLCHHAQJUEJ-BLCYSHAOSA-N
XLogP3.22
TPSA148.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 53.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-hydroxypropanoic acid
CID 104984630
2-[[2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-phenylbutanamide
CID 72946951
4-amino-5-(benzylamino)-5-oxopentanoic acid
CID 64895002
2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide
CID 24953669
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]-4-hydroxybutanoic acid
CID 107825099
benzyl-[4-[2-(benzylamino)-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethoxy]benzenecarboximidoyl]carbamic acid
CID 67443850
(2S)-2-[2-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylamino)-1-oxopentan-2-yl]hydrazinyl]-N-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]-4-methylpentanamide
CID 70228331
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide
CID 151420769
(2R)-2,5-diamino-6-(benzylamino)-6-oxohexanoic acid
CID 91436913
2-amino-4-phenyl-N-propan-2-ylbutanamide
CID 114924577
(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanoic acid
CID 107565009
2-amino-N-[(2-fluorophenyl)methyl]-4-phenylbutanamide
CID 114924929

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-fluoropropanoyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid?
The IUPAC name of [4-[[[2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-fluoropropanoyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid (CID 162348959) is [4-[[[2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-fluoropropanoyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid.
What is the SMILES notation for [4-[[[2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-fluoropropanoyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid?
The canonical SMILES for [4-[[[2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-fluoropropanoyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid is [H]/N=C(/c1ccc(CNC(=O)C(CF)NC(=O)[C@H](N)CCc2ccccc2)cc1)N(Cc1ccccc1)C(=O)O.
What is the InChIKey of [4-[[[2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-fluoropropanoyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid?
The InChIKey is PZJDLCHHAQJUEJ-BLCYSHAOSA-N. The full InChI is InChI=1S/C29H32FN5O4/c30-17-25(34-27(36)24(31)16-13-20-7-3-1-4-8-20)28(37)33-18-21-11-14-23(15-12-21)26(32)35(29(38)39)19-22-9-5-2-6-10-22/h1-12,14-15,24-25,32H,13,16-19,31H2,(H,33,37)(H,34,36)(H,38,39)/b32-26-/t24-,25?/m1/s1.
What are the key properties of [4-[[[2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-fluoropropanoyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid?
[4-[[[2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-fluoropropanoyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid has a molecular weight of 533.60 g/mol, XLogP of 3.22, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-fluoropropanoyl]amino]methyl]benzenecarboximidoyl]-benzylcarbamic acid is sourced from PubChem (CID 162348959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).