benzyl 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate

C40H53N2O10P — CID 18648109

IUPACbenzyl 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate
SMILESCCC(=O)OC(OP(=O)(CNC(Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)OCc1ccccc1)O[C@H](OC(=O)CC)C(C)C)C(C)C
InChIInChI=1S/C40H53N2O10P/c1-7-35(43)49-39(28(3)4)51-53(47,52-40(29(5)6)50-36(44)8-2)27-42-34(25-30-19-21-33(22-20-30)32-17-13-10-14-18-32)38(46)41-24-23-37(45)48-26-31-15-11-9-12-16-31/h9-22,28-29,34,39-40,42H,7-8,23-27H2,1-6H3,(H,41,46)/t34?,39-,40?,53?/m0/s1
InChIKeyRPEDPHPPPGLEJY-BDHQFOIMSA-N
MW752.84 g/mol
LogP7.16
Rot. Bonds22

About benzyl 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate

benzyl 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate (PubChem CID 18648109) has the molecular formula C40H53N2O10P and a molecular weight of 752.84 g/mol. Its IUPAC name is benzyl 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate
PubChem CID18648109
Molecular FormulaC40H53N2O10P
Molecular Weight752.84 g/mol
Exact Mass752.34
IUPAC Namebenzyl 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate
SMILESCCC(=O)OC(OP(=O)(CNC(Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)OCc1ccccc1)O[C@H](OC(=O)CC)C(C)C)C(C)C
InChIInChI=1S/C40H53N2O10P/c1-7-35(43)49-39(28(3)4)51-53(47,52-40(29(5)6)50-36(44)8-2)27-42-34(25-30-19-21-33(22-20-30)32-17-13-10-14-18-32)38(46)41-24-23-37(45)48-26-31-15-11-9-12-16-31/h9-22,28-29,34,39-40,42H,7-8,23-27H2,1-6H3,(H,41,46)/t34?,39-,40?,53?/m0/s1
InChIKeyRPEDPHPPPGLEJY-BDHQFOIMSA-N
XLogP7.16
TPSA155.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.84
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze benzyl 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate with MolForge

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Related Compounds

sodium 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate
CID 23692081
ethyl 3-[[2-[bis[(1-propanoyloxycyclohexyl)methoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate
CID 19094329
3-[[2-[bis[1-(2,2-dimethylpropanoyloxy)ethoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 10100895
3-[[(2S)-2-[bis(4-propan-2-ylphenoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 10371964
benzyl 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate;hydrochloride
CID 69462227
benzyl 3-[[(2S)-2-[methoxy(2-phenylethoxy)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoate
CID 54002645
benzyl 3-[(3-amino-2-phenylpropanoyl)amino]propanoate
CID 54506547
benzyl N-[1-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55948171
(4-phenylphenyl)methyl 3-(benzenesulfonamido)propanoate
CID 7913084
benzyl 5-[(2-acetamido-3-phenylpropanoyl)amino]-4-oxopentanoate
CID 155884612
ethyl (2R)-2,4-dibenzyl-5-oxo-5-[[3-oxo-3-(pyridin-3-ylmethoxy)propyl]amino]pentanoate
CID 57083235
N-(3-oxobutyl)-3-phenyl-2-(propylamino)propanamide
CID 22901016

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate?
The IUPAC name of benzyl 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate (CID 18648109) is benzyl 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate.
What is the SMILES notation for benzyl 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate?
The canonical SMILES for benzyl 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate is CCC(=O)OC(OP(=O)(CNC(Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)OCc1ccccc1)O[C@H](OC(=O)CC)C(C)C)C(C)C.
What is the InChIKey of benzyl 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate?
The InChIKey is RPEDPHPPPGLEJY-BDHQFOIMSA-N. The full InChI is InChI=1S/C40H53N2O10P/c1-7-35(43)49-39(28(3)4)51-53(47,52-40(29(5)6)50-36(44)8-2)27-42-34(25-30-19-21-33(22-20-30)32-17-13-10-14-18-32)38(46)41-24-23-37(45)48-26-31-15-11-9-12-16-31/h9-22,28-29,34,39-40,42H,7-8,23-27H2,1-6H3,(H,41,46)/t34?,39-,40?,53?/m0/s1.
What are the key properties of benzyl 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate?
benzyl 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate has a molecular weight of 752.84 g/mol, XLogP of 7.16, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate is sourced from PubChem (CID 18648109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).