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

C45H66ClFN6O7S — CID 155189537

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

tert-butyl N-[(2S)-5-amino-1-[5-chloro-2-fluoro-3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-hydroxypentan-2-yl]carbamate (PubChem CID 155189537) has the molecular formula C45H66ClFN6O7S and a molecular weight of 889.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-amino-1-[5-chloro-2-fluoro-3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-hydroxypentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-5-amino-1-[5-chloro-2-fluoro-3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-hydroxypentan-2-yl]carbamate
• PubChem CID: 155189537
• Molecular Formula: C45H66ClFN6O7S
• Molecular Weight: 889.58 g/mol
• Exact Mass: 888.44
• IUPAC Name: tert-butyl N-[(2S)-5-amino-1-[5-chloro-2-fluoro-3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-hydroxypentan-2-yl]carbamate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCc2cc(Cl)cc(OC[C@H](CCC(N)O)NC(=O)OC(C)(C)C)c2F)C(C)(C)C)cc1
• InChI: InChI=1S/C45H66ClFN6O7S/c1-27(29-14-16-30(17-15-29)40-28(2)50-26-61-40)49-23-34-22-35(54)24-53(34)42(57)41(44(3,4)5)52-38(56)13-11-9-10-12-31-20-32(46)21-36(39(31)47)59-25-33(18-19-37(48)55)51-43(58)60-45(6,7)8/h14-17,20-21,26-27,33-35,37,41,49,54-55H,9-13,18-19,22-25,48H2,1-8H3,(H,51,58)(H,52,56)/t27-,33-,34-,35+,37?,41+/m0/s1
• InChIKey: PBHNHKJHHWMYCO-DMTPRDDWSA-N
• XLogP: 7.19
• TPSA: 188.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	889.58
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S)-5-amino-1-[5-chloro-2-fluoro-3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-hydroxypentan-2-yl]carbamate (CID 155189537) is tert-butyl N-[(2S)-5-amino-1-[5-chloro-2-fluoro-3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-hydroxypentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-5-amino-1-[5-chloro-2-fluoro-3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-hydroxypentan-2-yl]carbamate is Cc1ncsc1-c1ccc([C@H](C)NC[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCc2cc(Cl)cc(OC[C@H](CCC(N)O)NC(=O)OC(C)(C)C)c2F)C(C)(C)C)cc1.

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

The InChIKey is PBHNHKJHHWMYCO-DMTPRDDWSA-N. The full InChI is InChI=1S/C45H66ClFN6O7S/c1-27(29-14-16-30(17-15-29)40-28(2)50-26-61-40)49-23-34-22-35(54)24-53(34)42(57)41(44(3,4)5)52-38(56)13-11-9-10-12-31-20-32(46)21-36(39(31)47)59-25-33(18-19-37(48)55)51-43(58)60-45(6,7)8/h14-17,20-21,26-27,33-35,37,41,49,54-55H,9-13,18-19,22-25,48H2,1-8H3,(H,51,58)(H,52,56)/t27-,33-,34-,35+,37?,41+/m0/s1.

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

tert-butyl N-[(2S)-5-amino-1-[5-chloro-2-fluoro-3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-hydroxypentan-2-yl]carbamate has a molecular weight of 889.58 g/mol, XLogP of 7.19, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-5-amino-1-[5-chloro-2-fluoro-3-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexyl]phenoxy]-5-hydroxypentan-2-yl]carbamate is sourced from PubChem (CID 155189537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).