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

C44H61ClN6O8S — CID 155189536

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

tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamate (PubChem CID 155189536) has the molecular formula C44H61ClN6O8S and a molecular weight of 869.53 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamate
• PubChem CID: 155189536
• Molecular Formula: C44H61ClN6O8S
• Molecular Weight: 869.53 g/mol
• Exact Mass: 868.40
• IUPAC Name: tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCc2cccc(OC[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c2Cl)C(C)(C)C)cc1
• InChI: InChI=1S/C44H61ClN6O8S/c1-26(28-16-18-30(19-17-28)38-27(2)47-25-60-38)48-40(55)33-22-32(52)23-51(33)41(56)39(43(3,4)5)50-36(54)15-10-9-12-29-13-11-14-34(37(29)45)58-24-31(20-21-35(46)53)49-42(57)59-44(6,7)8/h11,13-14,16-19,25-26,31-33,39,52H,9-10,12,15,20-24H2,1-8H3,(H2,46,53)(H,48,55)(H,49,57)(H,50,54)/t26-,31-,32+,33-,39+/m0/s1
• InChIKey: UKHLWYUZTGDPOG-MBBOBFEOSA-N
• XLogP: 6.39
• TPSA: 202.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.53
LogP ≤ 5	6.39
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-[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamate (CID 155189536) is tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCc2cccc(OC[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c2Cl)C(C)(C)C)cc1.

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

The InChIKey is UKHLWYUZTGDPOG-MBBOBFEOSA-N. The full InChI is InChI=1S/C44H61ClN6O8S/c1-26(28-16-18-30(19-17-28)38-27(2)47-25-60-38)48-40(55)33-22-32(52)23-51(33)41(56)39(43(3,4)5)50-36(54)15-10-9-12-29-13-11-14-34(37(29)45)58-24-31(20-21-35(46)53)49-42(57)59-44(6,7)8/h11,13-14,16-19,25-26,31-33,39,52H,9-10,12,15,20-24H2,1-8H3,(H2,46,53)(H,48,55)(H,49,57)(H,50,54)/t26-,31-,32+,33-,39+/m0/s1.

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

tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamate has a molecular weight of 869.53 g/mol, XLogP of 6.39, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-5-amino-1-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]carbamate is sourced from PubChem (CID 155189536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).