[(E)-1-[(4R)-4-amino-4-[[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] ethyl carbonate

C21H30N4O7S — CID 170089438

IUPAC[(E)-1-[(4R)-4-amino-4-[[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] ethyl carbonate
SMILESC=CCOC1=CC(O)OC([C@@H](CCC)NC(=O)[C@]2(N)CSC(/C(C)=N/OC(=O)OCC)=N2)=C1
InChIInChI=1S/C21H30N4O7S/c1-5-8-15(16-10-14(30-9-6-2)11-17(26)31-16)23-19(27)21(22)12-33-18(24-21)13(4)25-32-20(28)29-7-3/h6,10-11,15,17,26H,2,5,7-9,12,22H2,1,3-4H3,(H,23,27)/b25-13+/t15-,17?,21+/m1/s1
InChIKeyUVTZILWJOWOINW-ZQDNWYSMSA-N
MW482.56 g/mol
LogP1.94
Rot. Bonds11

About [(E)-1-[(4R)-4-amino-4-[[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] ethyl carbonate

[(E)-1-[(4R)-4-amino-4-[[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] ethyl carbonate (PubChem CID 170089438) has the molecular formula C21H30N4O7S and a molecular weight of 482.56 g/mol. Its IUPAC name is [(E)-1-[(4R)-4-amino-4-[[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] ethyl carbonate.

Molecular Properties

Compound Name[(E)-1-[(4R)-4-amino-4-[[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] ethyl carbonate
PubChem CID170089438
Molecular FormulaC21H30N4O7S
Molecular Weight482.56 g/mol
Exact Mass482.18
IUPAC Name[(E)-1-[(4R)-4-amino-4-[[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] ethyl carbonate
SMILESC=CCOC1=CC(O)OC([C@@H](CCC)NC(=O)[C@]2(N)CSC(/C(C)=N/OC(=O)OCC)=N2)=C1
InChIInChI=1S/C21H30N4O7S/c1-5-8-15(16-10-14(30-9-6-2)11-17(26)31-16)23-19(27)21(22)12-33-18(24-21)13(4)25-32-20(28)29-7-3/h6,10-11,15,17,26H,2,5,7-9,12,22H2,1,3-4H3,(H,23,27)/b25-13+/t15-,17?,21+/m1/s1
InChIKeyUVTZILWJOWOINW-ZQDNWYSMSA-N
XLogP1.94
TPSA154.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-[(4R)-4-amino-4-[[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] ethyl carbonate?
The IUPAC name of [(E)-1-[(4R)-4-amino-4-[[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] ethyl carbonate (CID 170089438) is [(E)-1-[(4R)-4-amino-4-[[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] ethyl carbonate.
What is the SMILES notation for [(E)-1-[(4R)-4-amino-4-[[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] ethyl carbonate?
The canonical SMILES for [(E)-1-[(4R)-4-amino-4-[[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] ethyl carbonate is C=CCOC1=CC(O)OC([C@@H](CCC)NC(=O)[C@]2(N)CSC(/C(C)=N/OC(=O)OCC)=N2)=C1.
What is the InChIKey of [(E)-1-[(4R)-4-amino-4-[[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] ethyl carbonate?
The InChIKey is UVTZILWJOWOINW-ZQDNWYSMSA-N. The full InChI is InChI=1S/C21H30N4O7S/c1-5-8-15(16-10-14(30-9-6-2)11-17(26)31-16)23-19(27)21(22)12-33-18(24-21)13(4)25-32-20(28)29-7-3/h6,10-11,15,17,26H,2,5,7-9,12,22H2,1,3-4H3,(H,23,27)/b25-13+/t15-,17?,21+/m1/s1.
What are the key properties of [(E)-1-[(4R)-4-amino-4-[[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] ethyl carbonate?
[(E)-1-[(4R)-4-amino-4-[[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] ethyl carbonate has a molecular weight of 482.56 g/mol, XLogP of 1.94, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[(4R)-4-amino-4-[[(1R)-1-(2-hydroxy-4-prop-2-enoxy-2H-pyran-6-yl)butyl]carbamoyl]-5H-1,3-thiazol-2-yl]ethylideneamino] ethyl carbonate is sourced from PubChem (CID 170089438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).