[(2S)-1-[3,3-bis[4-(methoxycarbonylamino)phenyl]propylamino]-3-phenoxypropan-2-yl] (2S)-2-hydroxy-2-phenylacetate

C36H39N3O8 — CID 142657995

IUPAC[(2S)-1-[3,3-bis[4-(methoxycarbonylamino)phenyl]propylamino]-3-phenoxypropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
SMILESCOC(=O)Nc1ccc(C(CCNC[C@@H](COc2ccccc2)OC(=O)[C@@H](O)c2ccccc2)c2ccc(NC(=O)OC)cc2)cc1
InChIInChI=1S/C36H39N3O8/c1-44-35(42)38-28-17-13-25(14-18-28)32(26-15-19-29(20-16-26)39-36(43)45-2)21-22-37-23-31(24-46-30-11-7-4-8-12-30)47-34(41)33(40)27-9-5-3-6-10-27/h3-20,31-33,37,40H,21-24H2,1-2H3,(H,38,42)(H,39,43)/t31-,33-/m0/s1
InChIKeyHFHDJVOHHCDCNY-WEZIJMHWSA-N
MW641.72 g/mol
LogP5.88
Rot. Bonds15

About [(2S)-1-[3,3-bis[4-(methoxycarbonylamino)phenyl]propylamino]-3-phenoxypropan-2-yl] (2S)-2-hydroxy-2-phenylacetate

[(2S)-1-[3,3-bis[4-(methoxycarbonylamino)phenyl]propylamino]-3-phenoxypropan-2-yl] (2S)-2-hydroxy-2-phenylacetate (PubChem CID 142657995) has the molecular formula C36H39N3O8 and a molecular weight of 641.72 g/mol. Its IUPAC name is [(2S)-1-[3,3-bis[4-(methoxycarbonylamino)phenyl]propylamino]-3-phenoxypropan-2-yl] (2S)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(2S)-1-[3,3-bis[4-(methoxycarbonylamino)phenyl]propylamino]-3-phenoxypropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
PubChem CID142657995
Molecular FormulaC36H39N3O8
Molecular Weight641.72 g/mol
Exact Mass641.27
IUPAC Name[(2S)-1-[3,3-bis[4-(methoxycarbonylamino)phenyl]propylamino]-3-phenoxypropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
SMILESCOC(=O)Nc1ccc(C(CCNC[C@@H](COc2ccccc2)OC(=O)[C@@H](O)c2ccccc2)c2ccc(NC(=O)OC)cc2)cc1
InChIInChI=1S/C36H39N3O8/c1-44-35(42)38-28-17-13-25(14-18-28)32(26-15-19-29(20-16-26)39-36(43)45-2)21-22-37-23-31(24-46-30-11-7-4-8-12-30)47-34(41)33(40)27-9-5-3-6-10-27/h3-20,31-33,37,40H,21-24H2,1-2H3,(H,38,42)(H,39,43)/t31-,33-/m0/s1
InChIKeyHFHDJVOHHCDCNY-WEZIJMHWSA-N
XLogP5.88
TPSA144.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.72
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S)-1-[3,3-bis[4-(methoxycarbonylamino)phenyl]propylamino]-3-phenoxypropan-2-yl] (2S)-2-hydroxy-2-phenylacetate with MolForge

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Related Compounds

bis(methyl N-[4-[3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[4-(methoxycarbonylamino)phenyl]propyl]phenyl]carbamate);sulfate
CID 10213827
1-[4,4-bis(4-methoxyphenyl)butylamino]-3-phenoxypropan-2-ol
CID 11604503
bis[1-phenoxy-3-[2-[(1,2,4-trimethyl-5-oxopyrazol-3-yl)amino]ethylamino]propan-2-yl] oxalate
CID 70454204
[(2S)-1-chloro-3-phenoxypropan-2-yl] N-(4-chlorophenyl)carbamate
CID 27161633
ethyl N-[4-[(5R)-4-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate;hydrochloride
CID 70185607
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821780
[1-(3-methylbuta-1,3-dien-2-yloxy)-3-phenoxypropan-2-yl] N-[4-[[4-[[1-(3-methylbuta-1,3-dien-2-yloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]methyl]phenyl]carbamate
CID 89215929
[2-[[4-methyl-3-[[1-(2-methylprop-2-enoyloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]carbamoyloxy]-3-phenoxypropyl] 2-methylprop-2-enoate
CID 89215935
(2S)-2-amino-3-[(4-ethoxyphenyl)carbamoyloxy]propanoic acid
CID 121008998
phenyl 4-(methoxycarbonylamino)benzoate
CID 17123939
2-(3,3-diphenylpropylamino)ethyl propanoate
CID 163926617
1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride
CID 52949022

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3,3-bis[4-(methoxycarbonylamino)phenyl]propylamino]-3-phenoxypropan-2-yl] (2S)-2-hydroxy-2-phenylacetate?
The IUPAC name of [(2S)-1-[3,3-bis[4-(methoxycarbonylamino)phenyl]propylamino]-3-phenoxypropan-2-yl] (2S)-2-hydroxy-2-phenylacetate (CID 142657995) is [(2S)-1-[3,3-bis[4-(methoxycarbonylamino)phenyl]propylamino]-3-phenoxypropan-2-yl] (2S)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(2S)-1-[3,3-bis[4-(methoxycarbonylamino)phenyl]propylamino]-3-phenoxypropan-2-yl] (2S)-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(2S)-1-[3,3-bis[4-(methoxycarbonylamino)phenyl]propylamino]-3-phenoxypropan-2-yl] (2S)-2-hydroxy-2-phenylacetate is COC(=O)Nc1ccc(C(CCNC[C@@H](COc2ccccc2)OC(=O)[C@@H](O)c2ccccc2)c2ccc(NC(=O)OC)cc2)cc1.
What is the InChIKey of [(2S)-1-[3,3-bis[4-(methoxycarbonylamino)phenyl]propylamino]-3-phenoxypropan-2-yl] (2S)-2-hydroxy-2-phenylacetate?
The InChIKey is HFHDJVOHHCDCNY-WEZIJMHWSA-N. The full InChI is InChI=1S/C36H39N3O8/c1-44-35(42)38-28-17-13-25(14-18-28)32(26-15-19-29(20-16-26)39-36(43)45-2)21-22-37-23-31(24-46-30-11-7-4-8-12-30)47-34(41)33(40)27-9-5-3-6-10-27/h3-20,31-33,37,40H,21-24H2,1-2H3,(H,38,42)(H,39,43)/t31-,33-/m0/s1.
What are the key properties of [(2S)-1-[3,3-bis[4-(methoxycarbonylamino)phenyl]propylamino]-3-phenoxypropan-2-yl] (2S)-2-hydroxy-2-phenylacetate?
[(2S)-1-[3,3-bis[4-(methoxycarbonylamino)phenyl]propylamino]-3-phenoxypropan-2-yl] (2S)-2-hydroxy-2-phenylacetate has a molecular weight of 641.72 g/mol, XLogP of 5.88, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3,3-bis[4-(methoxycarbonylamino)phenyl]propylamino]-3-phenoxypropan-2-yl] (2S)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 142657995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).