[(2R)-2-hydroxy-1-[[(2R,3S)-5-morpholin-4-yl-3-phenylpentan-2-yl]oxycarbonylamino]-3-phenylpropyl] methanesulfonate

C26H36N2O7S — CID 139844319

IUPAC[(2R)-2-hydroxy-1-[[(2R,3S)-5-morpholin-4-yl-3-phenylpentan-2-yl]oxycarbonylamino]-3-phenylpropyl] methanesulfonate
SMILESC[C@@H](OC(=O)NC(OS(C)(=O)=O)[C@H](O)Cc1ccccc1)[C@@H](CCN1CCOCC1)c1ccccc1
InChIInChI=1S/C26H36N2O7S/c1-20(23(22-11-7-4-8-12-22)13-14-28-15-17-33-18-16-28)34-26(30)27-25(35-36(2,31)32)24(29)19-21-9-5-3-6-10-21/h3-12,20,23-25,29H,13-19H2,1-2H3,(H,27,30)/t20-,23-,24-,25?/m1/s1
InChIKeyNJPSMYHVZHOJSW-ONPWFUERSA-N
MW520.65 g/mol
LogP2.51
Rot. Bonds12

About [(2R)-2-hydroxy-1-[[(2R,3S)-5-morpholin-4-yl-3-phenylpentan-2-yl]oxycarbonylamino]-3-phenylpropyl] methanesulfonate

[(2R)-2-hydroxy-1-[[(2R,3S)-5-morpholin-4-yl-3-phenylpentan-2-yl]oxycarbonylamino]-3-phenylpropyl] methanesulfonate (PubChem CID 139844319) has the molecular formula C26H36N2O7S and a molecular weight of 520.65 g/mol. Its IUPAC name is [(2R)-2-hydroxy-1-[[(2R,3S)-5-morpholin-4-yl-3-phenylpentan-2-yl]oxycarbonylamino]-3-phenylpropyl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-1-[[(2R,3S)-5-morpholin-4-yl-3-phenylpentan-2-yl]oxycarbonylamino]-3-phenylpropyl] methanesulfonate
PubChem CID139844319
Molecular FormulaC26H36N2O7S
Molecular Weight520.65 g/mol
Exact Mass520.22
IUPAC Name[(2R)-2-hydroxy-1-[[(2R,3S)-5-morpholin-4-yl-3-phenylpentan-2-yl]oxycarbonylamino]-3-phenylpropyl] methanesulfonate
SMILESC[C@@H](OC(=O)NC(OS(C)(=O)=O)[C@H](O)Cc1ccccc1)[C@@H](CCN1CCOCC1)c1ccccc1
InChIInChI=1S/C26H36N2O7S/c1-20(23(22-11-7-4-8-12-22)13-14-28-15-17-33-18-16-28)34-26(30)27-25(35-36(2,31)32)24(29)19-21-9-5-3-6-10-21/h3-12,20,23-25,29H,13-19H2,1-2H3,(H,27,30)/t20-,23-,24-,25?/m1/s1
InChIKeyNJPSMYHVZHOJSW-ONPWFUERSA-N
XLogP2.51
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-morpholin-4-ylethyl N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10101917
4-(2-morpholin-4-ylethyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 113105903
(2R)-1-[[(1S)-3-morpholin-4-yl-1-phenylpropyl]amino]-3-phenylpropan-2-ol
CID 10736871
4-[2-[4-(1-phenylpropan-2-yl)piperazin-1-yl]ethyl]morpholine
CID 123753899
(2S)-2-methoxy-N-[(2R)-1-morpholin-4-yl-3-phenylpropan-2-yl]propanamide
CID 95621536
3-methyl-N-(1-morpholin-4-yl-3-phenylpropan-2-yl)butanamide
CID 56787230
3-methyl-N-[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]butanamide
CID 95621532
(Z)-4-[1-[(3-morpholin-4-yl-1-phenylpropyl)amino]-3-phenylpropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 139667201
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1-phenylheptan-2-yl]carbamate
CID 135686652
4-(2-benzhydrylsulfinylethyl)morpholine
CID 4199893
2-morpholin-4-ylethyl N-(2,2-diphenylacetyl)carbamate
CID 54336575
2-(3,4-difluorophenoxy)-N-(4-morpholin-4-ylbutan-2-yl)-2-phenylacetamide
CID 86950916

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-1-[[(2R,3S)-5-morpholin-4-yl-3-phenylpentan-2-yl]oxycarbonylamino]-3-phenylpropyl] methanesulfonate?
The IUPAC name of [(2R)-2-hydroxy-1-[[(2R,3S)-5-morpholin-4-yl-3-phenylpentan-2-yl]oxycarbonylamino]-3-phenylpropyl] methanesulfonate (CID 139844319) is [(2R)-2-hydroxy-1-[[(2R,3S)-5-morpholin-4-yl-3-phenylpentan-2-yl]oxycarbonylamino]-3-phenylpropyl] methanesulfonate.
What is the SMILES notation for [(2R)-2-hydroxy-1-[[(2R,3S)-5-morpholin-4-yl-3-phenylpentan-2-yl]oxycarbonylamino]-3-phenylpropyl] methanesulfonate?
The canonical SMILES for [(2R)-2-hydroxy-1-[[(2R,3S)-5-morpholin-4-yl-3-phenylpentan-2-yl]oxycarbonylamino]-3-phenylpropyl] methanesulfonate is C[C@@H](OC(=O)NC(OS(C)(=O)=O)[C@H](O)Cc1ccccc1)[C@@H](CCN1CCOCC1)c1ccccc1.
What is the InChIKey of [(2R)-2-hydroxy-1-[[(2R,3S)-5-morpholin-4-yl-3-phenylpentan-2-yl]oxycarbonylamino]-3-phenylpropyl] methanesulfonate?
The InChIKey is NJPSMYHVZHOJSW-ONPWFUERSA-N. The full InChI is InChI=1S/C26H36N2O7S/c1-20(23(22-11-7-4-8-12-22)13-14-28-15-17-33-18-16-28)34-26(30)27-25(35-36(2,31)32)24(29)19-21-9-5-3-6-10-21/h3-12,20,23-25,29H,13-19H2,1-2H3,(H,27,30)/t20-,23-,24-,25?/m1/s1.
What are the key properties of [(2R)-2-hydroxy-1-[[(2R,3S)-5-morpholin-4-yl-3-phenylpentan-2-yl]oxycarbonylamino]-3-phenylpropyl] methanesulfonate?
[(2R)-2-hydroxy-1-[[(2R,3S)-5-morpholin-4-yl-3-phenylpentan-2-yl]oxycarbonylamino]-3-phenylpropyl] methanesulfonate has a molecular weight of 520.65 g/mol, XLogP of 2.51, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-1-[[(2R,3S)-5-morpholin-4-yl-3-phenylpentan-2-yl]oxycarbonylamino]-3-phenylpropyl] methanesulfonate is sourced from PubChem (CID 139844319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).