tert-butyl (2S)-2-[[(2S)-4-methyl-2-[methyl-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoate

C32H45N3O6 — CID 175780855

About tert-butyl (2S)-2-[[(2S)-4-methyl-2-[methyl-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoate

tert-butyl (2S)-2-[[(2S)-4-methyl-2-[methyl-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoate (PubChem CID 175780855) has the molecular formula C32H45N3O6 and a molecular weight of 567.73 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-4-methyl-2-[methyl-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(2S)-4-methyl-2-[methyl-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
• PubChem CID: 175780855
• Molecular Formula: C32H45N3O6
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.33
• IUPAC Name: tert-butyl (2S)-2-[[(2S)-4-methyl-2-[methyl-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)N(C)C(=O)C(C)(C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C32H45N3O6/c1-22(2)19-26(27(36)33-25(28(37)41-31(3,4)5)20-23-15-11-9-12-16-23)35(8)29(38)32(6,7)34-30(39)40-21-24-17-13-10-14-18-24/h9-18,22,25-26H,19-21H2,1-8H3,(H,33,36)(H,34,39)/t25-,26-/m0/s1
• InChIKey: QQEIVJBPZZUTOB-UIOOFZCWSA-N
• XLogP: 4.63
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-4-methyl-2-[methyl-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl (2S)-2-[[(2S)-4-methyl-2-[methyl-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoate (CID 175780855) is tert-butyl (2S)-2-[[(2S)-4-methyl-2-[methyl-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-4-methyl-2-[methyl-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl (2S)-2-[[(2S)-4-methyl-2-[methyl-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoate is CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)N(C)C(=O)C(C)(C)NC(=O)OCc1ccccc1.

What is the InChIKey of tert-butyl (2S)-2-[[(2S)-4-methyl-2-[methyl-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoate?

The InChIKey is QQEIVJBPZZUTOB-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H45N3O6/c1-22(2)19-26(27(36)33-25(28(37)41-31(3,4)5)20-23-15-11-9-12-16-23)35(8)29(38)32(6,7)34-30(39)40-21-24-17-13-10-14-18-24/h9-18,22,25-26H,19-21H2,1-8H3,(H,33,36)(H,34,39)/t25-,26-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(2S)-4-methyl-2-[methyl-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoate?

tert-butyl (2S)-2-[[(2S)-4-methyl-2-[methyl-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoate has a molecular weight of 567.73 g/mol, XLogP of 4.63, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(2S)-4-methyl-2-[methyl-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 175780855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).