(2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-5-(pentylamino)-7-phenylheptanamide

C27H38N4O2 — CID 159029340

IUPAC(2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-5-(pentylamino)-7-phenylheptanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)CC(=O)[C@@H](CCc2ccccc2)NCCCCC)cc1
InChIInChI=1S/C27H38N4O2/c1-3-4-8-17-30-24(16-13-21-9-6-5-7-10-21)25(32)18-20(2)27(33)31-19-22-11-14-23(15-12-22)26(28)29/h5-7,9-12,14-15,20,24,30H,3-4,8,13,16-19H2,1-2H3,(H3,28,29)(H,31,33)/t20-,24-/m1/s1
InChIKeyJURINYZMUVNKMG-HYBUGGRVSA-N
MW450.63 g/mol
LogP3.96
Rot. Bonds15

About (2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-5-(pentylamino)-7-phenylheptanamide

(2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-5-(pentylamino)-7-phenylheptanamide (PubChem CID 159029340) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is (2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-5-(pentylamino)-7-phenylheptanamide.

Molecular Properties

Compound Name(2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-5-(pentylamino)-7-phenylheptanamide
PubChem CID159029340
Molecular FormulaC27H38N4O2
Molecular Weight450.63 g/mol
Exact Mass450.30
IUPAC Name(2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-5-(pentylamino)-7-phenylheptanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)CC(=O)[C@@H](CCc2ccccc2)NCCCCC)cc1
InChIInChI=1S/C27H38N4O2/c1-3-4-8-17-30-24(16-13-21-9-6-5-7-10-21)25(32)18-20(2)27(33)31-19-22-11-14-23(15-12-22)26(28)29/h5-7,9-12,14-15,20,24,30H,3-4,8,13,16-19H2,1-2H3,(H3,28,29)(H,31,33)/t20-,24-/m1/s1
InChIKeyJURINYZMUVNKMG-HYBUGGRVSA-N
XLogP3.96
TPSA108.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-7-phenyl-5-(1H-pyrrol-2-ylmethylamino)heptanamide
CID 148918051
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide
CID 151420769
(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid
CID 22853901
2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene
CID 156851516
methyl 6-[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-4-phenylbutan-2-yl]amino]hexanoate
CID 167844937
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-4-phenylbutanamide
CID 147649083
(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-(1H-indol-3-ylmethylamino)-4-phenylbutanamide
CID 156851553
2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide
CID 24953669
ethyl (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 15391507
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(4-morpholin-4-ylphenyl)methylamino]-4-phenylbutanamide
CID 149023227
(3S)-N'-[(4-carbamimidoylphenyl)methyl]-3-methyl-2-(2-phenylethyl)-2-(2-phenylethylamino)butanediamide
CID 153286744
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-5-(pentylamino)-7-phenylheptanamide?
The IUPAC name of (2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-5-(pentylamino)-7-phenylheptanamide (CID 159029340) is (2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-5-(pentylamino)-7-phenylheptanamide.
What is the SMILES notation for (2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-5-(pentylamino)-7-phenylheptanamide?
The canonical SMILES for (2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-5-(pentylamino)-7-phenylheptanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)CC(=O)[C@@H](CCc2ccccc2)NCCCCC)cc1.
What is the InChIKey of (2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-5-(pentylamino)-7-phenylheptanamide?
The InChIKey is JURINYZMUVNKMG-HYBUGGRVSA-N. The full InChI is InChI=1S/C27H38N4O2/c1-3-4-8-17-30-24(16-13-21-9-6-5-7-10-21)25(32)18-20(2)27(33)31-19-22-11-14-23(15-12-22)26(28)29/h5-7,9-12,14-15,20,24,30H,3-4,8,13,16-19H2,1-2H3,(H3,28,29)(H,31,33)/t20-,24-/m1/s1.
What are the key properties of (2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-5-(pentylamino)-7-phenylheptanamide?
(2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-5-(pentylamino)-7-phenylheptanamide has a molecular weight of 450.63 g/mol, XLogP of 3.96, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-5-(pentylamino)-7-phenylheptanamide is sourced from PubChem (CID 159029340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).