(2R)-2-(5-aminopentylamino)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-phenylbutanamide

C25H36N4O2 — CID 175129810

IUPAC(2R)-2-(5-aminopentylamino)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-phenylbutanamide
SMILESC[C@H](NC(=O)[C@@H](CCc1ccccc1)NCCCCCN)C(=O)NCc1ccccc1
InChIInChI=1S/C25H36N4O2/c1-20(24(30)28-19-22-13-7-3-8-14-22)29-25(31)23(27-18-10-4-9-17-26)16-15-21-11-5-2-6-12-21/h2-3,5-8,11-14,20,23,27H,4,9-10,15-19,26H2,1H3,(H,28,30)(H,29,31)/t20-,23+/m0/s1
InChIKeyNBQLYQMBRWBHAO-NZQKXSOJSA-N
MW424.59 g/mol
LogP2.53
Rot. Bonds14

About (2R)-2-(5-aminopentylamino)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-phenylbutanamide

(2R)-2-(5-aminopentylamino)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-phenylbutanamide (PubChem CID 175129810) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is (2R)-2-(5-aminopentylamino)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2R)-2-(5-aminopentylamino)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-phenylbutanamide
PubChem CID175129810
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name(2R)-2-(5-aminopentylamino)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-phenylbutanamide
SMILESC[C@H](NC(=O)[C@@H](CCc1ccccc1)NCCCCCN)C(=O)NCc1ccccc1
InChIInChI=1S/C25H36N4O2/c1-20(24(30)28-19-22-13-7-3-8-14-22)29-25(31)23(27-18-10-4-9-17-26)16-15-21-11-5-2-6-12-21/h2-3,5-8,11-14,20,23,27H,4,9-10,15-19,26H2,1H3,(H,28,30)(H,29,31)/t20-,23+/m0/s1
InChIKeyNBQLYQMBRWBHAO-NZQKXSOJSA-N
XLogP2.53
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]heptanamide
CID 119750951
ethyl 2-(5-aminopentylamino)-4-phenylbutanoate
CID 70340285
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide
CID 151420769
(2S)-6-amino-2-(benzylamino)-N-decylhexanamide
CID 134231394
2-[(2-aminoacetyl)amino]-N-benzylpropanamide
CID 119304547
(2S)-5-amino-2-(3-methylbutylamino)-N-(3-phenylpropyl)pentanamide
CID 20662234
(2R)-2-(carbamoylamino)-N-(3-phenylpropyl)propanamide
CID 94187133
(2S)-2-acetamido-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]propanamide
CID 167024593
(2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid
CID 71314526
(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-(1H-indol-3-ylmethylamino)-4-phenylbutanamide
CID 156851553
N-benzyl-2-(methylcarbamoylamino)propanamide
CID 47377374
(2S)-2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3,3-dimethylbutanamide
CID 119750973

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-aminopentylamino)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-phenylbutanamide?
The IUPAC name of (2R)-2-(5-aminopentylamino)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-phenylbutanamide (CID 175129810) is (2R)-2-(5-aminopentylamino)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-phenylbutanamide.
What is the SMILES notation for (2R)-2-(5-aminopentylamino)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-phenylbutanamide?
The canonical SMILES for (2R)-2-(5-aminopentylamino)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-phenylbutanamide is C[C@H](NC(=O)[C@@H](CCc1ccccc1)NCCCCCN)C(=O)NCc1ccccc1.
What is the InChIKey of (2R)-2-(5-aminopentylamino)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-phenylbutanamide?
The InChIKey is NBQLYQMBRWBHAO-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-20(24(30)28-19-22-13-7-3-8-14-22)29-25(31)23(27-18-10-4-9-17-26)16-15-21-11-5-2-6-12-21/h2-3,5-8,11-14,20,23,27H,4,9-10,15-19,26H2,1H3,(H,28,30)(H,29,31)/t20-,23+/m0/s1.
What are the key properties of (2R)-2-(5-aminopentylamino)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-phenylbutanamide?
(2R)-2-(5-aminopentylamino)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-phenylbutanamide has a molecular weight of 424.59 g/mol, XLogP of 2.53, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-aminopentylamino)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 175129810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).