[(2R)-2-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate

C29H40N2O12S — CID 138983860

IUPAC[(2R)-2-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate
SMILESCOCO[C@H](COS(C)(=O)=O)[C@H]1OC(C)(C)O[C@H]1C[C@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H40N2O12S/c1-29(2)42-24(26(43-29)25(40-20-37-3)19-41-44(4,35)36)15-23(16-32)31(28(34)39-18-22-13-9-6-10-14-22)30-27(33)38-17-21-11-7-5-8-12-21/h5-14,23-26,32H,15-20H2,1-4H3,(H,30,33)/t23-,24+,25-,26+/m1/s1
InChIKeyPNOCRHWZUVHQAR-ZJSPYRCASA-N
MW640.71 g/mol
LogP2.70
Rot. Bonds15

About [(2R)-2-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate

[(2R)-2-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate (PubChem CID 138983860) has the molecular formula C29H40N2O12S and a molecular weight of 640.71 g/mol. Its IUPAC name is [(2R)-2-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-2-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate
PubChem CID138983860
Molecular FormulaC29H40N2O12S
Molecular Weight640.71 g/mol
Exact Mass640.23
IUPAC Name[(2R)-2-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate
SMILESCOCO[C@H](COS(C)(=O)=O)[C@H]1OC(C)(C)O[C@H]1C[C@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H40N2O12S/c1-29(2)42-24(26(43-29)25(40-20-37-3)19-41-44(4,35)36)15-23(16-32)31(28(34)39-18-22-13-9-6-10-14-22)30-27(33)38-17-21-11-7-5-8-12-21/h5-14,23-26,32H,15-20H2,1-4H3,(H,30,33)/t23-,24+,25-,26+/m1/s1
InChIKeyPNOCRHWZUVHQAR-ZJSPYRCASA-N
XLogP2.70
TPSA168.39 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.71
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate with MolForge

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Related Compounds

[(1S)-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 56926125
benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]carbamate
CID 134849402
benzyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-N-(phenylmethoxycarbonylamino)carbamate
CID 135014417
benzyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-N-(phenylmethoxycarbonylamino)carbamate
CID 135015000
[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 138983853
[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(1R)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 138983854
[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 138983855
[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(2S)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 138983856
[(2R)-2-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate
CID 138983858
[(2R)-2-[(4S,5S)-5-[(1R)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate
CID 138983859
[(2R)-2-[(4S,5S)-5-[(2S)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate
CID 138983861
benzyl N-amino-N-[5-[(2S,4R,5S)-3-azido-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate
CID 118910928

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate?
The IUPAC name of [(2R)-2-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate (CID 138983860) is [(2R)-2-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate.
What is the SMILES notation for [(2R)-2-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate?
The canonical SMILES for [(2R)-2-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate is COCO[C@H](COS(C)(=O)=O)[C@H]1OC(C)(C)O[C@H]1C[C@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of [(2R)-2-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate?
The InChIKey is PNOCRHWZUVHQAR-ZJSPYRCASA-N. The full InChI is InChI=1S/C29H40N2O12S/c1-29(2)42-24(26(43-29)25(40-20-37-3)19-41-44(4,35)36)15-23(16-32)31(28(34)39-18-22-13-9-6-10-14-22)30-27(33)38-17-21-11-7-5-8-12-21/h5-14,23-26,32H,15-20H2,1-4H3,(H,30,33)/t23-,24+,25-,26+/m1/s1.
What are the key properties of [(2R)-2-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate?
[(2R)-2-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate has a molecular weight of 640.71 g/mol, XLogP of 2.70, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate is sourced from PubChem (CID 138983860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).