2-aminoethyl-N-[[4-[(E)-2-[(5R,9R,11S)-14-hydroxy-5,9,11,13,13,16-hexamethyl-4-methylidene-12-oxo-oxacyclohexadec-2-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid

C31H54N3O5PS — CID 163482703

IUPAC2-aminoethyl-N-[[4-[(E)-2-[(5R,9R,11S)-14-hydroxy-5,9,11,13,13,16-hexamethyl-4-methylidene-12-oxo-oxacyclohexadec-2-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid
SMILESC=C1CC(/C(C)=C/c2csc(CNP(=O)(O)CCN)n2)OC(C)CC(O)C(C)(C)C(=O)[C@@H](C)C[C@H](C)CCC[C@H]1C
InChIInChI=1S/C31H54N3O5PS/c1-20-10-9-11-21(2)22(3)16-27(39-25(6)17-28(35)31(7,8)30(36)24(5)14-20)23(4)15-26-19-41-29(34-26)18-33-40(37,38)13-12-32/h15,19-21,24-25,27-28,35H,3,9-14,16-18,32H2,1-2,4-8H3,(H2,33,37,38)/b23-15+/t20-,21-,24+,25?,27?,28?/m1/s1
InChIKeyCFYJBRJORGUYCZ-ZHHISNHFSA-N
MW611.83 g/mol
LogP6.33
Rot. Bonds7

About 2-aminoethyl-N-[[4-[(E)-2-[(5R,9R,11S)-14-hydroxy-5,9,11,13,13,16-hexamethyl-4-methylidene-12-oxo-oxacyclohexadec-2-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid

2-aminoethyl-N-[[4-[(E)-2-[(5R,9R,11S)-14-hydroxy-5,9,11,13,13,16-hexamethyl-4-methylidene-12-oxo-oxacyclohexadec-2-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid (PubChem CID 163482703) has the molecular formula C31H54N3O5PS and a molecular weight of 611.83 g/mol. Its IUPAC name is 2-aminoethyl-N-[[4-[(E)-2-[(5R,9R,11S)-14-hydroxy-5,9,11,13,13,16-hexamethyl-4-methylidene-12-oxo-oxacyclohexadec-2-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid.

Molecular Properties

Compound Name2-aminoethyl-N-[[4-[(E)-2-[(5R,9R,11S)-14-hydroxy-5,9,11,13,13,16-hexamethyl-4-methylidene-12-oxo-oxacyclohexadec-2-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid
PubChem CID163482703
Molecular FormulaC31H54N3O5PS
Molecular Weight611.83 g/mol
Exact Mass611.35
IUPAC Name2-aminoethyl-N-[[4-[(E)-2-[(5R,9R,11S)-14-hydroxy-5,9,11,13,13,16-hexamethyl-4-methylidene-12-oxo-oxacyclohexadec-2-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid
SMILESC=C1CC(/C(C)=C/c2csc(CNP(=O)(O)CCN)n2)OC(C)CC(O)C(C)(C)C(=O)[C@@H](C)C[C@H](C)CCC[C@H]1C
InChIInChI=1S/C31H54N3O5PS/c1-20-10-9-11-21(2)22(3)16-27(39-25(6)17-28(35)31(7,8)30(36)24(5)14-20)23(4)15-26-19-41-29(34-26)18-33-40(37,38)13-12-32/h15,19-21,24-25,27-28,35H,3,9-14,16-18,32H2,1-2,4-8H3,(H2,33,37,38)/b23-15+/t20-,21-,24+,25?,27?,28?/m1/s1
InChIKeyCFYJBRJORGUYCZ-ZHHISNHFSA-N
XLogP6.33
TPSA134.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.83
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-aminoethyl-N-[[4-[(E)-2-[(5R,9R,11S)-14-hydroxy-5,9,11,13,13,16-hexamethyl-4-methylidene-12-oxo-oxacyclohexadec-2-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid with MolForge

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Related Compounds

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(16R)-3-[1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
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Oxacyclohexadec-13-ene-2,6-dione, 16-((1E)-2-(2-(aminomethyl)-4-thiazolyl)-1-methylethenyl)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-, (4S,7R,8S,9S,13Z,16S)-
CID 10118176
(13E)-16-[(Z)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-fluoroethenyl]-7-ethyl-4,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 21907250
(4S,7R,8S,9S,10E,13E,16S)-16-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 59732505
(4S,7R,8S,9S,10E,13E)-16-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9-tetramethyl-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 59732511
(4S,7R,8S,9S,10E,13E)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
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(10E,13E)-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-[2-(methylaminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-2-methylidene-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-dien-6-one
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(13E)-16-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-fluoroethenyl]-7-ethyl-4,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
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16-[2-[2-(Aminomethyl)-1,3-thiazol-4-yl]-1-fluoroethenyl]-7-ethyl-4,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
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(4S,7R,8S,9S,13Z,16S)-16-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-fluoroethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 68810570

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl-N-[[4-[(E)-2-[(5R,9R,11S)-14-hydroxy-5,9,11,13,13,16-hexamethyl-4-methylidene-12-oxo-oxacyclohexadec-2-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid?
The IUPAC name of 2-aminoethyl-N-[[4-[(E)-2-[(5R,9R,11S)-14-hydroxy-5,9,11,13,13,16-hexamethyl-4-methylidene-12-oxo-oxacyclohexadec-2-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid (CID 163482703) is 2-aminoethyl-N-[[4-[(E)-2-[(5R,9R,11S)-14-hydroxy-5,9,11,13,13,16-hexamethyl-4-methylidene-12-oxo-oxacyclohexadec-2-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid.
What is the SMILES notation for 2-aminoethyl-N-[[4-[(E)-2-[(5R,9R,11S)-14-hydroxy-5,9,11,13,13,16-hexamethyl-4-methylidene-12-oxo-oxacyclohexadec-2-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid?
The canonical SMILES for 2-aminoethyl-N-[[4-[(E)-2-[(5R,9R,11S)-14-hydroxy-5,9,11,13,13,16-hexamethyl-4-methylidene-12-oxo-oxacyclohexadec-2-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid is C=C1CC(/C(C)=C/c2csc(CNP(=O)(O)CCN)n2)OC(C)CC(O)C(C)(C)C(=O)[C@@H](C)C[C@H](C)CCC[C@H]1C.
What is the InChIKey of 2-aminoethyl-N-[[4-[(E)-2-[(5R,9R,11S)-14-hydroxy-5,9,11,13,13,16-hexamethyl-4-methylidene-12-oxo-oxacyclohexadec-2-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid?
The InChIKey is CFYJBRJORGUYCZ-ZHHISNHFSA-N. The full InChI is InChI=1S/C31H54N3O5PS/c1-20-10-9-11-21(2)22(3)16-27(39-25(6)17-28(35)31(7,8)30(36)24(5)14-20)23(4)15-26-19-41-29(34-26)18-33-40(37,38)13-12-32/h15,19-21,24-25,27-28,35H,3,9-14,16-18,32H2,1-2,4-8H3,(H2,33,37,38)/b23-15+/t20-,21-,24+,25?,27?,28?/m1/s1.
What are the key properties of 2-aminoethyl-N-[[4-[(E)-2-[(5R,9R,11S)-14-hydroxy-5,9,11,13,13,16-hexamethyl-4-methylidene-12-oxo-oxacyclohexadec-2-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid?
2-aminoethyl-N-[[4-[(E)-2-[(5R,9R,11S)-14-hydroxy-5,9,11,13,13,16-hexamethyl-4-methylidene-12-oxo-oxacyclohexadec-2-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid has a molecular weight of 611.83 g/mol, XLogP of 6.33, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl-N-[[4-[(E)-2-[(5R,9R,11S)-14-hydroxy-5,9,11,13,13,16-hexamethyl-4-methylidene-12-oxo-oxacyclohexadec-2-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid is sourced from PubChem (CID 163482703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).