[(2R)-1-[[2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(phenylmethoxycarbonylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]amino]propan-2-yl] acetate

C25H37N3O8 — CID 46888140

IUPAC[(2R)-1-[[2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(phenylmethoxycarbonylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]amino]propan-2-yl] acetate
SMILESCC(=O)O[C@H](C)CNC(=O)C[C@H]1O[C@@H](CNCCNC(=O)OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C25H37N3O8/c1-16(33-17(2)29)13-28-21(30)12-19-22-23(36-25(3,4)35-22)20(34-19)14-26-10-11-27-24(31)32-15-18-8-6-5-7-9-18/h5-9,16,19-20,22-23,26H,10-15H2,1-4H3,(H,27,31)(H,28,30)/t16-,19-,20+,22+,23-/m1/s1
InChIKeyZOYMTLNTOMQSPK-MMAASCIUSA-N
MW507.58 g/mol
LogP1.25
Rot. Bonds12

About [(2R)-1-[[2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(phenylmethoxycarbonylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]amino]propan-2-yl] acetate

[(2R)-1-[[2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(phenylmethoxycarbonylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]amino]propan-2-yl] acetate (PubChem CID 46888140) has the molecular formula C25H37N3O8 and a molecular weight of 507.58 g/mol. Its IUPAC name is [(2R)-1-[[2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(phenylmethoxycarbonylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]amino]propan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-[[2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(phenylmethoxycarbonylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]amino]propan-2-yl] acetate
PubChem CID46888140
Molecular FormulaC25H37N3O8
Molecular Weight507.58 g/mol
Exact Mass507.26
IUPAC Name[(2R)-1-[[2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(phenylmethoxycarbonylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]amino]propan-2-yl] acetate
SMILESCC(=O)O[C@H](C)CNC(=O)C[C@H]1O[C@@H](CNCCNC(=O)OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C25H37N3O8/c1-16(33-17(2)29)13-28-21(30)12-19-22-23(36-25(3,4)35-22)20(34-19)14-26-10-11-27-24(31)32-15-18-8-6-5-7-9-18/h5-9,16,19-20,22-23,26H,10-15H2,1-4H3,(H,27,31)(H,28,30)/t16-,19-,20+,22+,23-/m1/s1
InChIKeyZOYMTLNTOMQSPK-MMAASCIUSA-N
XLogP1.25
TPSA133.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R)-1-[[2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(phenylmethoxycarbonylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]amino]propan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(phenylmethoxycarbonylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]amino]propan-2-yl] acetate?
The IUPAC name of [(2R)-1-[[2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(phenylmethoxycarbonylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]amino]propan-2-yl] acetate (CID 46888140) is [(2R)-1-[[2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(phenylmethoxycarbonylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]amino]propan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-[[2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(phenylmethoxycarbonylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]amino]propan-2-yl] acetate?
The canonical SMILES for [(2R)-1-[[2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(phenylmethoxycarbonylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]amino]propan-2-yl] acetate is CC(=O)O[C@H](C)CNC(=O)C[C@H]1O[C@@H](CNCCNC(=O)OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(2R)-1-[[2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(phenylmethoxycarbonylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]amino]propan-2-yl] acetate?
The InChIKey is ZOYMTLNTOMQSPK-MMAASCIUSA-N. The full InChI is InChI=1S/C25H37N3O8/c1-16(33-17(2)29)13-28-21(30)12-19-22-23(36-25(3,4)35-22)20(34-19)14-26-10-11-27-24(31)32-15-18-8-6-5-7-9-18/h5-9,16,19-20,22-23,26H,10-15H2,1-4H3,(H,27,31)(H,28,30)/t16-,19-,20+,22+,23-/m1/s1.
What are the key properties of [(2R)-1-[[2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(phenylmethoxycarbonylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]amino]propan-2-yl] acetate?
[(2R)-1-[[2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(phenylmethoxycarbonylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]amino]propan-2-yl] acetate has a molecular weight of 507.58 g/mol, XLogP of 1.25, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(phenylmethoxycarbonylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]amino]propan-2-yl] acetate is sourced from PubChem (CID 46888140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).