[(Z)-2-amino-4-[4-[2-[6-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]hexanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-4-oxobut-2-enoyl]azanium

C48H63FN9O10S+ — CID 163266308

About [(Z)-2-amino-4-[4-[2-[6-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]hexanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-4-oxobut-2-enoyl]azanium

[(Z)-2-amino-4-[4-[2-[6-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]hexanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-4-oxobut-2-enoyl]azanium (PubChem CID 163266308) has the molecular formula C48H63FN9O10S+ and a molecular weight of 977.15 g/mol. Its IUPAC name is [(Z)-2-amino-4-[4-[2-[6-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]hexanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-4-oxobut-2-enoyl]azanium.

Molecular Properties

• Compound Name: [(Z)-2-amino-4-[4-[2-[6-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]hexanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-4-oxobut-2-enoyl]azanium
• PubChem CID: 163266308
• Molecular Formula: C48H63FN9O10S+
• Molecular Weight: 977.15 g/mol
• Exact Mass: 976.44
• IUPAC Name: [(Z)-2-amino-4-[4-[2-[6-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]hexanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-4-oxobut-2-enoyl]azanium
• SMILES: Cc1ncsc1-c1ccc([C@H](CC(=O)NCCCCCC(=O)NCCN(C)C(=O)c2ccc(C(=O)/C=C(\N)C([NH3+])=O)cc2O)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C48H62FN9O10S/c1-27-40(69-26-54-27)29-12-10-28(11-13-29)34(55-43(65)35-22-31(59)25-58(35)45(67)41(47(2,3)4)56-46(68)48(49)16-17-48)24-39(63)52-18-8-6-7-9-38(62)53-19-20-57(5)44(66)32-15-14-30(21-37(32)61)36(60)23-33(50)42(51)64/h10-15,21,23,26,31,34-35,41,59,61H,6-9,16-20,22,24-25,50H2,1-5H3,(H2,51,64)(H,52,63)(H,53,62)(H,55,65)(H,56,68)/p+1/b33-23-/t31-,34+,35+,41-/m1/s1
• InChIKey: ICEMJHDJLQBBRL-ODVDPXNISA-O
• XLogP: 1.73
• TPSA: 298.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.15
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-amino-4-[4-[2-[6-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]hexanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-4-oxobut-2-enoyl]azanium?

The IUPAC name of [(Z)-2-amino-4-[4-[2-[6-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]hexanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-4-oxobut-2-enoyl]azanium (CID 163266308) is [(Z)-2-amino-4-[4-[2-[6-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]hexanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-4-oxobut-2-enoyl]azanium.

What is the SMILES notation for [(Z)-2-amino-4-[4-[2-[6-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]hexanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-4-oxobut-2-enoyl]azanium?

The canonical SMILES for [(Z)-2-amino-4-[4-[2-[6-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]hexanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-4-oxobut-2-enoyl]azanium is Cc1ncsc1-c1ccc([C@H](CC(=O)NCCCCCC(=O)NCCN(C)C(=O)c2ccc(C(=O)/C=C(\N)C([NH3+])=O)cc2O)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1.

What is the InChIKey of [(Z)-2-amino-4-[4-[2-[6-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]hexanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-4-oxobut-2-enoyl]azanium?

The InChIKey is ICEMJHDJLQBBRL-ODVDPXNISA-O. The full InChI is InChI=1S/C48H62FN9O10S/c1-27-40(69-26-54-27)29-12-10-28(11-13-29)34(55-43(65)35-22-31(59)25-58(35)45(67)41(47(2,3)4)56-46(68)48(49)16-17-48)24-39(63)52-18-8-6-7-9-38(62)53-19-20-57(5)44(66)32-15-14-30(21-37(32)61)36(60)23-33(50)42(51)64/h10-15,21,23,26,31,34-35,41,59,61H,6-9,16-20,22,24-25,50H2,1-5H3,(H2,51,64)(H,52,63)(H,53,62)(H,55,65)(H,56,68)/p+1/b33-23-/t31-,34+,35+,41-/m1/s1.

What are the key properties of [(Z)-2-amino-4-[4-[2-[6-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]hexanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-4-oxobut-2-enoyl]azanium?

[(Z)-2-amino-4-[4-[2-[6-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]hexanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-4-oxobut-2-enoyl]azanium has a molecular weight of 977.15 g/mol, XLogP of 1.73, 22 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-2-amino-4-[4-[2-[6-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]hexanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-4-oxobut-2-enoyl]azanium is sourced from PubChem (CID 163266308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).