bis(methyl N-[4-[3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[4-(methoxycarbonylamino)phenyl]propyl]phenyl]carbamate);sulfate

C56H66N6O16S-2 — CID 10213827

IUPACbis(methyl N-[4-[3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[4-(methoxycarbonylamino)phenyl]propyl]phenyl]carbamate);sulfate
SMILESCOC(=O)Nc1ccc(C(CCNC[C@H](O)COc2ccccc2)c2ccc(NC(=O)OC)cc2)cc1.COC(=O)Nc1ccc(C(CCNC[C@H](O)COc2ccccc2)c2ccc(NC(=O)OC)cc2)cc1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C28H33N3O6.H2O4S/c2*1-35-27(33)30-22-12-8-20(9-13-22)26(21-10-14-23(15-11-21)31-28(34)36-2)16-17-29-18-24(32)19-37-25-6-4-3-5-7-25;1-5(2,3)4/h2*3-15,24,26,29,32H,16-19H2,1-2H3,(H,30,33)(H,31,34);(H2,1,2,3,4)/p-2/t2*24-;/m00./s1
InChIKeyJKKYIJPOGHHGBD-YPPDDXJESA-L
MW1111.24 g/mol
LogP7.85
Rot. Bonds24

About bis(methyl N-[4-[3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[4-(methoxycarbonylamino)phenyl]propyl]phenyl]carbamate);sulfate

bis(methyl N-[4-[3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[4-(methoxycarbonylamino)phenyl]propyl]phenyl]carbamate);sulfate (PubChem CID 10213827) has the molecular formula C56H66N6O16S-2 and a molecular weight of 1111.24 g/mol. Its IUPAC name is bis(methyl N-[4-[3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[4-(methoxycarbonylamino)phenyl]propyl]phenyl]carbamate);sulfate.

Molecular Properties

Compound Namebis(methyl N-[4-[3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[4-(methoxycarbonylamino)phenyl]propyl]phenyl]carbamate);sulfate
PubChem CID10213827
Molecular FormulaC56H66N6O16S-2
Molecular Weight1111.24 g/mol
Exact Mass1110.43
IUPAC Namebis(methyl N-[4-[3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[4-(methoxycarbonylamino)phenyl]propyl]phenyl]carbamate);sulfate
SMILESCOC(=O)Nc1ccc(C(CCNC[C@H](O)COc2ccccc2)c2ccc(NC(=O)OC)cc2)cc1.COC(=O)Nc1ccc(C(CCNC[C@H](O)COc2ccccc2)c2ccc(NC(=O)OC)cc2)cc1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C28H33N3O6.H2O4S/c2*1-35-27(33)30-22-12-8-20(9-13-22)26(21-10-14-23(15-11-21)31-28(34)36-2)16-17-29-18-24(32)19-37-25-6-4-3-5-7-25;1-5(2,3)4/h2*3-15,24,26,29,32H,16-19H2,1-2H3,(H,30,33)(H,31,34);(H2,1,2,3,4)/p-2/t2*24-;/m00./s1
InChIKeyJKKYIJPOGHHGBD-YPPDDXJESA-L
XLogP7.85
TPSA316.56 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001111.24
LogP ≤ 57.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze bis(methyl N-[4-[3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[4-(methoxycarbonylamino)phenyl]propyl]phenyl]carbamate);sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-[3,3-bis[4-(methoxycarbonylamino)phenyl]propylamino]-3-phenoxypropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 142657995
1-[4,4-bis(4-methoxyphenyl)butylamino]-3-phenoxypropan-2-ol
CID 11604503
1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride
CID 52949022
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
tert-butyl N-(2-hydroxy-3-phenoxypropyl)carbamate
CID 14249476
methyl 2-[4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]acetate
CID 15034338
N-[5-[(2S)-3-[3,3-bis(4-hydroxyphenyl)propylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide
CID 91136445
5-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,2,4-trimethylpyrazol-3-one
CID 12818856
5-[(2-hydroxy-3-phenoxypropyl)amino]-2-methylpentan-1-ol
CID 106160109
7-[(2-hydroxy-3-phenoxypropyl)amino]heptanoic acid
CID 3304910
(2R)-1-(2,2-dimethoxyethylamino)-3-phenoxypropan-2-ol
CID 2421328
(2R)-1-phenoxy-3-(2-phenylsulfanylethylamino)propan-2-ol
CID 10685878

Frequently Asked Questions

What is the IUPAC name of bis(methyl N-[4-[3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[4-(methoxycarbonylamino)phenyl]propyl]phenyl]carbamate);sulfate?
The IUPAC name of bis(methyl N-[4-[3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[4-(methoxycarbonylamino)phenyl]propyl]phenyl]carbamate);sulfate (CID 10213827) is bis(methyl N-[4-[3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[4-(methoxycarbonylamino)phenyl]propyl]phenyl]carbamate);sulfate.
What is the SMILES notation for bis(methyl N-[4-[3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[4-(methoxycarbonylamino)phenyl]propyl]phenyl]carbamate);sulfate?
The canonical SMILES for bis(methyl N-[4-[3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[4-(methoxycarbonylamino)phenyl]propyl]phenyl]carbamate);sulfate is COC(=O)Nc1ccc(C(CCNC[C@H](O)COc2ccccc2)c2ccc(NC(=O)OC)cc2)cc1.COC(=O)Nc1ccc(C(CCNC[C@H](O)COc2ccccc2)c2ccc(NC(=O)OC)cc2)cc1.O=S(=O)([O-])[O-].
What is the InChIKey of bis(methyl N-[4-[3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[4-(methoxycarbonylamino)phenyl]propyl]phenyl]carbamate);sulfate?
The InChIKey is JKKYIJPOGHHGBD-YPPDDXJESA-L. The full InChI is InChI=1S/2C28H33N3O6.H2O4S/c2*1-35-27(33)30-22-12-8-20(9-13-22)26(21-10-14-23(15-11-21)31-28(34)36-2)16-17-29-18-24(32)19-37-25-6-4-3-5-7-25;1-5(2,3)4/h2*3-15,24,26,29,32H,16-19H2,1-2H3,(H,30,33)(H,31,34);(H2,1,2,3,4)/p-2/t2*24-;/m00./s1.
What are the key properties of bis(methyl N-[4-[3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[4-(methoxycarbonylamino)phenyl]propyl]phenyl]carbamate);sulfate?
bis(methyl N-[4-[3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[4-(methoxycarbonylamino)phenyl]propyl]phenyl]carbamate);sulfate has a molecular weight of 1111.24 g/mol, XLogP of 7.85, 24 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methyl N-[4-[3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[4-(methoxycarbonylamino)phenyl]propyl]phenyl]carbamate);sulfate is sourced from PubChem (CID 10213827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).