tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C27H40N4O7S — CID 155552664

About tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 155552664) has the molecular formula C27H40N4O7S and a molecular weight of 564.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 155552664
• Molecular Formula: C27H40N4O7S
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.26
• IUPAC Name: tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H40N4O7S/c1-27(2,3)38-26(36)31-14-9-12-21(31)25(35)30-20(16-18-10-7-6-8-11-18)24(34)29-19(13-15-39-5)23(33)28-17-22(32)37-4/h6-8,10-11,19-21H,9,12-17H2,1-5H3,(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-/m0/s1
• InChIKey: ZJPPZVINJMKZKM-ACRUOGEOSA-N
• XLogP: 1.64
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 155552664) is tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is COC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is ZJPPZVINJMKZKM-ACRUOGEOSA-N. The full InChI is InChI=1S/C27H40N4O7S/c1-27(2,3)38-26(36)31-14-9-12-21(31)25(35)30-20(16-18-10-7-6-8-11-18)24(34)29-19(13-15-39-5)23(33)28-17-22(32)37-4/h6-8,10-11,19-21H,9,12-17H2,1-5H3,(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 564.71 g/mol, XLogP of 1.64, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155552664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).