tert-butyl 3-[[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate

C35H48N4O6 — CID 69360074

About tert-butyl 3-[[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate

tert-butyl 3-[[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 69360074) has the molecular formula C35H48N4O6 and a molecular weight of 620.79 g/mol. Its IUPAC name is tert-butyl 3-[[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate
• PubChem CID: 69360074
• Molecular Formula: C35H48N4O6
• Molecular Weight: 620.79 g/mol
• Exact Mass: 620.36
• IUPAC Name: tert-butyl 3-[[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate
• SMILES: C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)OC(C)(C)C)cc(N2CCCC2=O)c1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C35H48N4O6/c1-23(32(42)37-27-14-9-6-10-15-27)36-22-30(40)29(18-24-12-7-5-8-13-24)38-33(43)25-19-26(34(44)45-35(2,3)4)21-28(20-25)39-17-11-16-31(39)41/h5,7-8,12-13,19-21,23,27,29-30,36,40H,6,9-11,14-18,22H2,1-4H3,(H,37,42)(H,38,43)/t23-,29-,30+/m0/s1
• InChIKey: ZULYHRNRDVCNIM-KEPSJGTLSA-N
• XLogP: 3.90
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate?

The IUPAC name of tert-butyl 3-[[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate (CID 69360074) is tert-butyl 3-[[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate.

What is the SMILES notation for tert-butyl 3-[[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate?

The canonical SMILES for tert-butyl 3-[[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate is C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)OC(C)(C)C)cc(N2CCCC2=O)c1)C(=O)NC1CCCCC1.

What is the InChIKey of tert-butyl 3-[[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate?

The InChIKey is ZULYHRNRDVCNIM-KEPSJGTLSA-N. The full InChI is InChI=1S/C35H48N4O6/c1-23(32(42)37-27-14-9-6-10-15-27)36-22-30(40)29(18-24-12-7-5-8-13-24)38-33(43)25-19-26(34(44)45-35(2,3)4)21-28(20-25)39-17-11-16-31(39)41/h5,7-8,12-13,19-21,23,27,29-30,36,40H,6,9-11,14-18,22H2,1-4H3,(H,37,42)(H,38,43)/t23-,29-,30+/m0/s1.

What are the key properties of tert-butyl 3-[[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate?

tert-butyl 3-[[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 620.79 g/mol, XLogP of 3.90, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]-5-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 69360074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).