methyl 6-[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-4-phenylbutan-2-yl]amino]hexanoate

C28H41N5O3 — CID 167844937

IUPACmethyl 6-[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-4-phenylbutan-2-yl]amino]hexanoate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC[C@@H](CCc2ccccc2)NCCCCCC(=O)OC)cc1
InChIInChI=1S/C28H41N5O3/c1-21(28(35)33-19-23-12-15-24(16-13-23)27(29)30)32-20-25(17-14-22-9-5-3-6-10-22)31-18-8-4-7-11-26(34)36-2/h3,5-6,9-10,12-13,15-16,21,25,31-32H,4,7-8,11,14,17-20H2,1-2H3,(H3,29,30)(H,33,35)/t21-,25+/m0/s1
InChIKeyUUNDVHHZSOKXMI-SQJMNOBHSA-N
MW495.67 g/mol
LogP2.89
Rot. Bonds17

About methyl 6-[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-4-phenylbutan-2-yl]amino]hexanoate

methyl 6-[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-4-phenylbutan-2-yl]amino]hexanoate (PubChem CID 167844937) has the molecular formula C28H41N5O3 and a molecular weight of 495.67 g/mol. Its IUPAC name is methyl 6-[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-4-phenylbutan-2-yl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-4-phenylbutan-2-yl]amino]hexanoate
PubChem CID167844937
Molecular FormulaC28H41N5O3
Molecular Weight495.67 g/mol
Exact Mass495.32
IUPAC Namemethyl 6-[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-4-phenylbutan-2-yl]amino]hexanoate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC[C@@H](CCc2ccccc2)NCCCCCC(=O)OC)cc1
InChIInChI=1S/C28H41N5O3/c1-21(28(35)33-19-23-12-15-24(16-13-23)27(29)30)32-20-25(17-14-22-9-5-3-6-10-22)31-18-8-4-7-11-26(34)36-2/h3,5-6,9-10,12-13,15-16,21,25,31-32H,4,7-8,11,14,17-20H2,1-2H3,(H3,29,30)(H,33,35)/t21-,25+/m0/s1
InChIKeyUUNDVHHZSOKXMI-SQJMNOBHSA-N
XLogP2.89
TPSA129.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 52.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}

Analyze methyl 6-[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-4-phenylbutan-2-yl]amino]hexanoate with MolForge

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Related Compounds

2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene
CID 156851516
(2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-5-(pentylamino)-7-phenylheptanamide
CID 159029340
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide
CID 151420769
(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
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
(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
4-[[(8-amino-3-oxooctan-2-yl)amino]methyl]benzenecarboximidamide
CID 90692040
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509
(2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-7-phenyl-5-(1H-pyrrol-2-ylmethylamino)heptanamide
CID 148918051
(2R)-2-(5-aminopentylamino)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-phenylbutanamide
CID 175129810

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-4-phenylbutan-2-yl]amino]hexanoate?
The IUPAC name of methyl 6-[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-4-phenylbutan-2-yl]amino]hexanoate (CID 167844937) is methyl 6-[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-4-phenylbutan-2-yl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-4-phenylbutan-2-yl]amino]hexanoate?
The canonical SMILES for methyl 6-[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-4-phenylbutan-2-yl]amino]hexanoate is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC[C@@H](CCc2ccccc2)NCCCCCC(=O)OC)cc1.
What is the InChIKey of methyl 6-[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-4-phenylbutan-2-yl]amino]hexanoate?
The InChIKey is UUNDVHHZSOKXMI-SQJMNOBHSA-N. The full InChI is InChI=1S/C28H41N5O3/c1-21(28(35)33-19-23-12-15-24(16-13-23)27(29)30)32-20-25(17-14-22-9-5-3-6-10-22)31-18-8-4-7-11-26(34)36-2/h3,5-6,9-10,12-13,15-16,21,25,31-32H,4,7-8,11,14,17-20H2,1-2H3,(H3,29,30)(H,33,35)/t21-,25+/m0/s1.
What are the key properties of methyl 6-[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-4-phenylbutan-2-yl]amino]hexanoate?
methyl 6-[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-4-phenylbutan-2-yl]amino]hexanoate has a molecular weight of 495.67 g/mol, XLogP of 2.89, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-4-phenylbutan-2-yl]amino]hexanoate is sourced from PubChem (CID 167844937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).