tert-butyl N-[5-amino-1-[2-fluoro-3-[6-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate

C45H63FN6O8S — CID 174202995

About tert-butyl N-[5-amino-1-[2-fluoro-3-[6-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[2-fluoro-3-[6-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate (PubChem CID 174202995) has the molecular formula C45H63FN6O8S and a molecular weight of 867.10 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[2-fluoro-3-[6-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[2-fluoro-3-[6-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate
• PubChem CID: 174202995
• Molecular Formula: C45H63FN6O8S
• Molecular Weight: 867.10 g/mol
• Exact Mass: 866.44
• IUPAC Name: tert-butyl N-[5-amino-1-[2-fluoro-3-[6-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCc2cccc(OCC(CCC(N)=O)NC(=O)OC(C)(C)C)c2F)C(C)(C)C)cc1
• InChI: InChI=1S/C45H63FN6O8S/c1-27(29-17-19-31(20-18-29)39-28(2)48-26-61-39)49-41(56)34-23-33(53)24-52(34)42(57)40(44(3,4)5)51-37(55)16-11-9-10-13-30-14-12-15-35(38(30)46)59-25-32(21-22-36(47)54)50-43(58)60-45(6,7)8/h12,14-15,17-20,26-27,32-34,40,53H,9-11,13,16,21-25H2,1-8H3,(H2,47,54)(H,49,56)(H,50,58)(H,51,55)/t27?,32?,33-,34+,40?/m1/s1
• InChIKey: ZHZWULYCGNJRFV-LOAXGSEYSA-N
• XLogP: 6.27
• TPSA: 202.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.10
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[2-fluoro-3-[6-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[2-fluoro-3-[6-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate (CID 174202995) is tert-butyl N-[5-amino-1-[2-fluoro-3-[6-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[2-fluoro-3-[6-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[2-fluoro-3-[6-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCc2cccc(OCC(CCC(N)=O)NC(=O)OC(C)(C)C)c2F)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[5-amino-1-[2-fluoro-3-[6-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate?

The InChIKey is ZHZWULYCGNJRFV-LOAXGSEYSA-N. The full InChI is InChI=1S/C45H63FN6O8S/c1-27(29-17-19-31(20-18-29)39-28(2)48-26-61-39)49-41(56)34-23-33(53)24-52(34)42(57)40(44(3,4)5)51-37(55)16-11-9-10-13-30-14-12-15-35(38(30)46)59-25-32(21-22-36(47)54)50-43(58)60-45(6,7)8/h12,14-15,17-20,26-27,32-34,40,53H,9-11,13,16,21-25H2,1-8H3,(H2,47,54)(H,49,56)(H,50,58)(H,51,55)/t27?,32?,33-,34+,40?/m1/s1.

What are the key properties of tert-butyl N-[5-amino-1-[2-fluoro-3-[6-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[2-fluoro-3-[6-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate has a molecular weight of 867.10 g/mol, XLogP of 6.27, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[2-fluoro-3-[6-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-oxopentan-2-yl]carbamate is sourced from PubChem (CID 174202995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).