tert-butyl (2R)-2-[[(2S)-5-amino-1-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C27H39N5O8 — CID 15755294

About tert-butyl (2R)-2-[[(2S)-5-amino-1-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[(2S)-5-amino-1-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 15755294) has the molecular formula C27H39N5O8 and a molecular weight of 561.64 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(2S)-5-amino-1-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[(2S)-5-amino-1-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 15755294
• Molecular Formula: C27H39N5O8
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.28
• IUPAC Name: tert-butyl (2R)-2-[[(2S)-5-amino-1-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)OCc1ccccc1
• InChI: InChI=1S/C27H39N5O8/c1-27(2,3)40-26(38)32-15-7-10-20(32)24(36)30-18(11-13-21(28)33)23(35)31-19(12-14-22(29)34)25(37)39-16-17-8-5-4-6-9-17/h4-6,8-9,18-20H,7,10-16H2,1-3H3,(H2,28,33)(H2,29,34)(H,30,36)(H,31,35)/t18-,19-,20+/m0/s1
• InChIKey: RJCZZWVQJFBXBP-SLFFLAALSA-N
• XLogP: 0.63
• TPSA: 200.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(2S)-5-amino-1-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[(2S)-5-amino-1-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 15755294) is tert-butyl (2R)-2-[[(2S)-5-amino-1-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[[(2S)-5-amino-1-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[[(2S)-5-amino-1-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)OCc1ccccc1.

What is the InChIKey of tert-butyl (2R)-2-[[(2S)-5-amino-1-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is RJCZZWVQJFBXBP-SLFFLAALSA-N. The full InChI is InChI=1S/C27H39N5O8/c1-27(2,3)40-26(38)32-15-7-10-20(32)24(36)30-18(11-13-21(28)33)23(35)31-19(12-14-22(29)34)25(37)39-16-17-8-5-4-6-9-17/h4-6,8-9,18-20H,7,10-16H2,1-3H3,(H2,28,33)(H2,29,34)(H,30,36)(H,31,35)/t18-,19-,20+/m0/s1.

What are the key properties of tert-butyl (2R)-2-[[(2S)-5-amino-1-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2R)-2-[[(2S)-5-amino-1-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 561.64 g/mol, XLogP of 0.63, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[(2S)-5-amino-1-[[(2S)-5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 15755294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).