(2S)-2-aminobutanedioic acid;7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C37H47FN6O9S2 — CID 50914479

About (2S)-2-aminobutanedioic acid;7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

(2S)-2-aminobutanedioic acid;7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 50914479) has the molecular formula C37H47FN6O9S2 and a molecular weight of 802.95 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: (2S)-2-aminobutanedioic acid;7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• PubChem CID: 50914479
• Molecular Formula: C37H47FN6O9S2
• Molecular Weight: 802.95 g/mol
• Exact Mass: 802.28
• IUPAC Name: (2S)-2-aminobutanedioic acid;7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• SMILES: CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4ccc(F)c(CCNC[C@H](O)c5ccc(O)c6[nH]c(=O)sc56)c4)CC3)C2)cs1.N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C33H40FN5O5S2.C4H7NO4/c1-20(2)30-36-25(18-45-30)31(42)39-13-14-44-33(19-39)8-11-38(12-9-33)17-21-3-5-24(34)22(15-21)7-10-35-16-27(41)23-4-6-26(40)28-29(23)46-32(43)37-28;5-2(4(8)9)1-3(6)7/h3-6,15,18,20,27,35,40-41H,7-14,16-17,19H2,1-2H3,(H,37,43);2H,1,5H2,(H,6,7)(H,8,9)/t27-;2-/m00/s1
• InChIKey: GZESKBUHPXVHHA-LNXGCONTSA-N
• XLogP: 3.26
• TPSA: 231.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.95
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioic acid;7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The IUPAC name of (2S)-2-aminobutanedioic acid;7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 50914479) is (2S)-2-aminobutanedioic acid;7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

What is the SMILES notation for (2S)-2-aminobutanedioic acid;7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The canonical SMILES for (2S)-2-aminobutanedioic acid;7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4ccc(F)c(CCNC[C@H](O)c5ccc(O)c6[nH]c(=O)sc56)c4)CC3)C2)cs1.N[C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-aminobutanedioic acid;7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The InChIKey is GZESKBUHPXVHHA-LNXGCONTSA-N. The full InChI is InChI=1S/C33H40FN5O5S2.C4H7NO4/c1-20(2)30-36-25(18-45-30)31(42)39-13-14-44-33(19-39)8-11-38(12-9-33)17-21-3-5-24(34)22(15-21)7-10-35-16-27(41)23-4-6-26(40)28-29(23)46-32(43)37-28;5-2(4(8)9)1-3(6)7/h3-6,15,18,20,27,35,40-41H,7-14,16-17,19H2,1-2H3,(H,37,43);2H,1,5H2,(H,6,7)(H,8,9)/t27-;2-/m00/s1.

What are the key properties of (2S)-2-aminobutanedioic acid;7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

(2S)-2-aminobutanedioic acid;7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 802.95 g/mol, XLogP of 3.26, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-aminobutanedioic acid;7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 50914479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).