[(1S)-2-[[(2R)-1-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate

C30H44N2O8Si — CID 23628810

IUPAC[(1S)-2-[[(2R)-1-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
SMILESCOc1cc(C(=O)O[C@H](C(=O)N[C@H](CO)C(=O)NC[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@@]2(C)CO2)c2cccc(C)c2c1
InChIInChI=1S/C30H44N2O8Si/c1-18-11-10-12-21-22(18)13-20(37-7)14-23(21)28(36)39-25(30(6)17-38-30)27(35)32-24(16-33)26(34)31-15-19(2)40-41(8,9)29(3,4)5/h10-14,19,24-25,33H,15-17H2,1-9H3,(H,31,34)(H,32,35)/t19-,24-,25-,30-/m1/s1
InChIKeyYVGQPPJAUPRNPV-RDNKEQLISA-N
MW588.77 g/mol
LogP3.47
Rot. Bonds12

About [(1S)-2-[[(2R)-1-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate

[(1S)-2-[[(2R)-1-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate (PubChem CID 23628810) has the molecular formula C30H44N2O8Si and a molecular weight of 588.77 g/mol. Its IUPAC name is [(1S)-2-[[(2R)-1-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate.

Molecular Properties

Compound Name[(1S)-2-[[(2R)-1-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
PubChem CID23628810
Molecular FormulaC30H44N2O8Si
Molecular Weight588.77 g/mol
Exact Mass588.29
IUPAC Name[(1S)-2-[[(2R)-1-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
SMILESCOc1cc(C(=O)O[C@H](C(=O)N[C@H](CO)C(=O)NC[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@@]2(C)CO2)c2cccc(C)c2c1
InChIInChI=1S/C30H44N2O8Si/c1-18-11-10-12-21-22(18)13-20(37-7)14-23(21)28(36)39-25(30(6)17-38-30)27(35)32-24(16-33)26(34)31-15-19(2)40-41(8,9)29(3,4)5/h10-14,19,24-25,33H,15-17H2,1-9H3,(H,31,34)(H,32,35)/t19-,24-,25-,30-/m1/s1
InChIKeyYVGQPPJAUPRNPV-RDNKEQLISA-N
XLogP3.47
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.77
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[(2R)-1-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate?
The IUPAC name of [(1S)-2-[[(2R)-1-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate (CID 23628810) is [(1S)-2-[[(2R)-1-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate.
What is the SMILES notation for [(1S)-2-[[(2R)-1-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate?
The canonical SMILES for [(1S)-2-[[(2R)-1-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate is COc1cc(C(=O)O[C@H](C(=O)N[C@H](CO)C(=O)NC[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@@]2(C)CO2)c2cccc(C)c2c1.
What is the InChIKey of [(1S)-2-[[(2R)-1-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate?
The InChIKey is YVGQPPJAUPRNPV-RDNKEQLISA-N. The full InChI is InChI=1S/C30H44N2O8Si/c1-18-11-10-12-21-22(18)13-20(37-7)14-23(21)28(36)39-25(30(6)17-38-30)27(35)32-24(16-33)26(34)31-15-19(2)40-41(8,9)29(3,4)5/h10-14,19,24-25,33H,15-17H2,1-9H3,(H,31,34)(H,32,35)/t19-,24-,25-,30-/m1/s1.
What are the key properties of [(1S)-2-[[(2R)-1-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate?
[(1S)-2-[[(2R)-1-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate has a molecular weight of 588.77 g/mol, XLogP of 3.47, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[[(2R)-1-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate is sourced from PubChem (CID 23628810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).