(2S)-2-amino-N-[6-[4-[[[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-(propanoylamino)-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide

C50H76FN7O12S — CID 123778767

IUPAC(2S)-2-amino-N-[6-[4-[[[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-(propanoylamino)-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide
SMILESCCC(=O)N/C1=C(\C)[C@H]2OCC(=NOCc3csc(-c4cccc(NC(=O)[C@@H](N)CC(C)C)n4)n3)CO[C@](C)(C[C@H]1C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]2(C)O
InChIInChI=1S/C50H76FN7O12S/c1-14-36-50(11,64)43-29(7)39(56-38(59)15-2)27(5)21-48(9,42(30(8)41(61)49(10,51)47(63)69-36)70-46-40(60)35(58(12)13)20-28(6)68-46)66-23-31(22-65-43)57-67-24-32-25-71-45(53-32)34-17-16-18-37(54-34)55-44(62)33(52)19-26(3)4/h16-18,25-28,30,33,35-36,40,42-43,46,60,64H,14-15,19-24,52H2,1-13H3,(H,56,59)(H,54,55,62)/b39-29+,57-31?/t27-,28-,30+,33+,35+,36-,40-,42-,43-,46+,48-,49+,50-/m1/s1
InChIKeyGAXZAJKCPADRCH-MVLXNHFASA-N
MW1018.26 g/mol
LogP5.22
Rot. Bonds14

About (2S)-2-amino-N-[6-[4-[[[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-(propanoylamino)-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide

(2S)-2-amino-N-[6-[4-[[[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-(propanoylamino)-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide (PubChem CID 123778767) has the molecular formula C50H76FN7O12S and a molecular weight of 1018.26 g/mol. Its IUPAC name is (2S)-2-amino-N-[6-[4-[[[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-(propanoylamino)-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[6-[4-[[[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-(propanoylamino)-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide
PubChem CID123778767
Molecular FormulaC50H76FN7O12S
Molecular Weight1018.26 g/mol
Exact Mass1017.53
IUPAC Name(2S)-2-amino-N-[6-[4-[[[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-(propanoylamino)-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide
SMILESCCC(=O)N/C1=C(\C)[C@H]2OCC(=NOCc3csc(-c4cccc(NC(=O)[C@@H](N)CC(C)C)n4)n3)CO[C@](C)(C[C@H]1C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]2(C)O
InChIInChI=1S/C50H76FN7O12S/c1-14-36-50(11,64)43-29(7)39(56-38(59)15-2)27(5)21-48(9,42(30(8)41(61)49(10,51)47(63)69-36)70-46-40(60)35(58(12)13)20-28(6)68-46)66-23-31(22-65-43)57-67-24-32-25-71-45(53-32)34-17-16-18-37(54-34)55-44(62)33(52)19-26(3)4/h16-18,25-28,30,33,35-36,40,42-43,46,60,64H,14-15,19-24,52H2,1-13H3,(H,56,59)(H,54,55,62)/b39-29+,57-31?/t27-,28-,30+,33+,35+,36-,40-,42-,43-,46+,48-,49+,50-/m1/s1
InChIKeyGAXZAJKCPADRCH-MVLXNHFASA-N
XLogP5.22
TPSA255.58 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.26
LogP ≤ 55.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[6-[4-[[[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-(propanoylamino)-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[6-[4-[[[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-(propanoylamino)-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[6-[4-[[[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-(propanoylamino)-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide (CID 123778767) is (2S)-2-amino-N-[6-[4-[[[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-(propanoylamino)-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[6-[4-[[[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-(propanoylamino)-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[6-[4-[[[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-(propanoylamino)-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide is CCC(=O)N/C1=C(\C)[C@H]2OCC(=NOCc3csc(-c4cccc(NC(=O)[C@@H](N)CC(C)C)n4)n3)CO[C@](C)(C[C@H]1C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]2(C)O.
What is the InChIKey of (2S)-2-amino-N-[6-[4-[[[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-(propanoylamino)-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide?
The InChIKey is GAXZAJKCPADRCH-MVLXNHFASA-N. The full InChI is InChI=1S/C50H76FN7O12S/c1-14-36-50(11,64)43-29(7)39(56-38(59)15-2)27(5)21-48(9,42(30(8)41(61)49(10,51)47(63)69-36)70-46-40(60)35(58(12)13)20-28(6)68-46)66-23-31(22-65-43)57-67-24-32-25-71-45(53-32)34-17-16-18-37(54-34)55-44(62)33(52)19-26(3)4/h16-18,25-28,30,33,35-36,40,42-43,46,60,64H,14-15,19-24,52H2,1-13H3,(H,56,59)(H,54,55,62)/b39-29+,57-31?/t27-,28-,30+,33+,35+,36-,40-,42-,43-,46+,48-,49+,50-/m1/s1.
What are the key properties of (2S)-2-amino-N-[6-[4-[[[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-(propanoylamino)-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide?
(2S)-2-amino-N-[6-[4-[[[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-(propanoylamino)-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide has a molecular weight of 1018.26 g/mol, XLogP of 5.22, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[6-[4-[[[(1R,2R,3R,6S,8R,9R,10R,16E,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-(propanoylamino)-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-13-ylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-pyridinyl]-4-methylpentanamide is sourced from PubChem (CID 123778767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).