tert-butyl 2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C38H55N5O6S — CID 167615450

About tert-butyl 2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 167615450) has the molecular formula C38H55N5O6S and a molecular weight of 709.95 g/mol. Its IUPAC name is tert-butyl 2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
• PubChem CID: 167615450
• Molecular Formula: C38H55N5O6S
• Molecular Weight: 709.95 g/mol
• Exact Mass: 709.39
• IUPAC Name: tert-butyl 2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C38H55N5O6S/c1-24(26-9-11-27(12-10-26)32-25(2)39-23-50-32)17-30(45)29-18-28(44)19-43(29)34(47)33(36(3,4)5)40-31(46)20-41-21-38(22-41)13-15-42(16-14-38)35(48)49-37(6,7)8/h9-12,23-24,28-29,33,44H,13-22H2,1-8H3,(H,40,46)/t24-,28-,29+,33-/m1/s1
• InChIKey: LRBSLVNWIJGMBT-ISGDVRGXSA-N
• XLogP: 5.01
• TPSA: 132.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.95
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The IUPAC name of tert-butyl 2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 167615450) is tert-butyl 2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The canonical SMILES for tert-butyl 2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is Cc1ncsc1-c1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl 2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The InChIKey is LRBSLVNWIJGMBT-ISGDVRGXSA-N. The full InChI is InChI=1S/C38H55N5O6S/c1-24(26-9-11-27(12-10-26)32-25(2)39-23-50-32)17-30(45)29-18-28(44)19-43(29)34(47)33(36(3,4)5)40-31(46)20-41-21-38(22-41)13-15-42(16-14-38)35(48)49-37(6,7)8/h9-12,23-24,28-29,33,44H,13-22H2,1-8H3,(H,40,46)/t24-,28-,29+,33-/m1/s1.

What are the key properties of tert-butyl 2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

tert-butyl 2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 709.95 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 167615450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).