(4-phenylphenyl)methyl (2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]-7-iminoheptanoate

C23H30N4O3 — CID 159972665

IUPAC(4-phenylphenyl)methyl (2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]-7-iminoheptanoate
SMILES[H]/N=C(\N)CCCC[C@H](NC(=O)[C@H](C)N)C(=O)OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H30N4O3/c1-16(24)22(28)27-20(9-5-6-10-21(25)26)23(29)30-15-17-11-13-19(14-12-17)18-7-3-2-4-8-18/h2-4,7-8,11-14,16,20H,5-6,9-10,15,24H2,1H3,(H3,25,26)(H,27,28)/t16-,20-/m0/s1
InChIKeyRBJYLFVOCFMULL-JXFKEZNVSA-N
MW410.52 g/mol
LogP2.73
Rot. Bonds11

About (4-phenylphenyl)methyl (2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]-7-iminoheptanoate

(4-phenylphenyl)methyl (2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]-7-iminoheptanoate (PubChem CID 159972665) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is (4-phenylphenyl)methyl (2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]-7-iminoheptanoate.

Molecular Properties

Compound Name(4-phenylphenyl)methyl (2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]-7-iminoheptanoate
PubChem CID159972665
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name(4-phenylphenyl)methyl (2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]-7-iminoheptanoate
SMILES[H]/N=C(\N)CCCC[C@H](NC(=O)[C@H](C)N)C(=O)OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H30N4O3/c1-16(24)22(28)27-20(9-5-6-10-21(25)26)23(29)30-15-17-11-13-19(14-12-17)18-7-3-2-4-8-18/h2-4,7-8,11-14,16,20H,5-6,9-10,15,24H2,1H3,(H3,25,26)(H,27,28)/t16-,20-/m0/s1
InChIKeyRBJYLFVOCFMULL-JXFKEZNVSA-N
XLogP2.73
TPSA131.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 (4-phenylphenyl)methyl (2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]-7-iminoheptanoate with MolForge

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Related Compounds

dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281
benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
CID 57051472
benzyl (4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate
CID 12873811
(4-methylphenyl)methyl (2S)-2,6-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate
CID 176769001
benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 130394596
methyl 7-amino-7-imino-2-methylheptanoate
CID 58186401
benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 102071463
N-[(2S,5S)-10-amino-10-imino-2-methyl-4-oxo-1-phenyldecan-5-yl]-4-oxopentanamide
CID 165105516
benzyl (2R)-5-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]hexanoate
CID 138545484
benzyl 6-amino-2-(hexanoylamino)hexanoate
CID 174928987
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl)methyl (2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]-7-iminoheptanoate?
The IUPAC name of (4-phenylphenyl)methyl (2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]-7-iminoheptanoate (CID 159972665) is (4-phenylphenyl)methyl (2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]-7-iminoheptanoate.
What is the SMILES notation for (4-phenylphenyl)methyl (2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]-7-iminoheptanoate?
The canonical SMILES for (4-phenylphenyl)methyl (2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]-7-iminoheptanoate is [H]/N=C(\N)CCCC[C@H](NC(=O)[C@H](C)N)C(=O)OCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylphenyl)methyl (2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]-7-iminoheptanoate?
The InChIKey is RBJYLFVOCFMULL-JXFKEZNVSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-16(24)22(28)27-20(9-5-6-10-21(25)26)23(29)30-15-17-11-13-19(14-12-17)18-7-3-2-4-8-18/h2-4,7-8,11-14,16,20H,5-6,9-10,15,24H2,1H3,(H3,25,26)(H,27,28)/t16-,20-/m0/s1.
What are the key properties of (4-phenylphenyl)methyl (2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]-7-iminoheptanoate?
(4-phenylphenyl)methyl (2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]-7-iminoheptanoate has a molecular weight of 410.52 g/mol, XLogP of 2.73, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl)methyl (2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]-7-iminoheptanoate is sourced from PubChem (CID 159972665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).