[(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-methoxynaphthalene-2-carbonyl)amino]-3-oxopropyl] acetate

C23H25N5O6 — CID 124895844

IUPAC[(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-methoxynaphthalene-2-carbonyl)amino]-3-oxopropyl] acetate
SMILESCOc1cc(C(=O)NC(=O)[C@@H](COC(C)=O)NC(=O)[C@H](N)Cc2cnc[nH]2)cc2ccccc12
InChIInChI=1S/C23H25N5O6/c1-13(29)34-11-19(27-22(31)18(24)9-16-10-25-12-26-16)23(32)28-21(30)15-7-14-5-3-4-6-17(14)20(8-15)33-2/h3-8,10,12,18-19H,9,11,24H2,1-2H3,(H,25,26)(H,27,31)(H,28,30,32)/t18-,19-/m1/s1
InChIKeyUCDNNNJAISYIIZ-RTBURBONSA-N
MW467.48 g/mol
LogP0.45
Rot. Bonds9

About [(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-methoxynaphthalene-2-carbonyl)amino]-3-oxopropyl] acetate

[(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-methoxynaphthalene-2-carbonyl)amino]-3-oxopropyl] acetate (PubChem CID 124895844) has the molecular formula C23H25N5O6 and a molecular weight of 467.48 g/mol. Its IUPAC name is [(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-methoxynaphthalene-2-carbonyl)amino]-3-oxopropyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-methoxynaphthalene-2-carbonyl)amino]-3-oxopropyl] acetate
PubChem CID124895844
Molecular FormulaC23H25N5O6
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Name[(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-methoxynaphthalene-2-carbonyl)amino]-3-oxopropyl] acetate
SMILESCOc1cc(C(=O)NC(=O)[C@@H](COC(C)=O)NC(=O)[C@H](N)Cc2cnc[nH]2)cc2ccccc12
InChIInChI=1S/C23H25N5O6/c1-13(29)34-11-19(27-22(31)18(24)9-16-10-25-12-26-16)23(32)28-21(30)15-7-14-5-3-4-6-17(14)20(8-15)33-2/h3-8,10,12,18-19H,9,11,24H2,1-2H3,(H,25,26)(H,27,31)(H,28,30,32)/t18-,19-/m1/s1
InChIKeyUCDNNNJAISYIIZ-RTBURBONSA-N
XLogP0.45
TPSA165.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2S)-2-amino-4-methylpentanoyl]-4-methoxynaphthalene-2-carboxamide
CID 18603775
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 118706270
2-amino-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 19882267
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid;dihydrate
CID 175739992
(2S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 73350656
(2S)-2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 59029626
(3S)-3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxo-4-phosphonooxybutanoic acid
CID 139942182
2-amino-3-(1H-imidazol-5-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 156533952
2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]butanoic acid
CID 4060209
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18223335
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18499754
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18499574

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-methoxynaphthalene-2-carbonyl)amino]-3-oxopropyl] acetate?
The IUPAC name of [(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-methoxynaphthalene-2-carbonyl)amino]-3-oxopropyl] acetate (CID 124895844) is [(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-methoxynaphthalene-2-carbonyl)amino]-3-oxopropyl] acetate.
What is the SMILES notation for [(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-methoxynaphthalene-2-carbonyl)amino]-3-oxopropyl] acetate?
The canonical SMILES for [(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-methoxynaphthalene-2-carbonyl)amino]-3-oxopropyl] acetate is COc1cc(C(=O)NC(=O)[C@@H](COC(C)=O)NC(=O)[C@H](N)Cc2cnc[nH]2)cc2ccccc12.
What is the InChIKey of [(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-methoxynaphthalene-2-carbonyl)amino]-3-oxopropyl] acetate?
The InChIKey is UCDNNNJAISYIIZ-RTBURBONSA-N. The full InChI is InChI=1S/C23H25N5O6/c1-13(29)34-11-19(27-22(31)18(24)9-16-10-25-12-26-16)23(32)28-21(30)15-7-14-5-3-4-6-17(14)20(8-15)33-2/h3-8,10,12,18-19H,9,11,24H2,1-2H3,(H,25,26)(H,27,31)(H,28,30,32)/t18-,19-/m1/s1.
What are the key properties of [(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-methoxynaphthalene-2-carbonyl)amino]-3-oxopropyl] acetate?
[(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-methoxynaphthalene-2-carbonyl)amino]-3-oxopropyl] acetate has a molecular weight of 467.48 g/mol, XLogP of 0.45, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-methoxynaphthalene-2-carbonyl)amino]-3-oxopropyl] acetate is sourced from PubChem (CID 124895844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).