tert-butyl (2S)-2-[[3-[[(3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-hydroxyhexanoyl]amino]-3-phenylpropanoate;methane

C43H65N7O8 — CID 162239126

About tert-butyl (2S)-2-[[3-[[(3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-hydroxyhexanoyl]amino]-3-phenylpropanoate;methane

tert-butyl (2S)-2-[[3-[[(3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-hydroxyhexanoyl]amino]-3-phenylpropanoate;methane (PubChem CID 162239126) has the molecular formula C43H65N7O8 and a molecular weight of 808.03 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[3-[[(3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-hydroxyhexanoyl]amino]-3-phenylpropanoate;methane.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[3-[[(3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-hydroxyhexanoyl]amino]-3-phenylpropanoate;methane
• PubChem CID: 162239126
• Molecular Formula: C43H65N7O8
• Molecular Weight: 808.03 g/mol
• Exact Mass: 807.49
• IUPAC Name: tert-butyl (2S)-2-[[3-[[(3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-hydroxyhexanoyl]amino]-3-phenylpropanoate;methane
• SMILES: C.CCCC(NC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C42H61N7O8.CH4/c1-9-14-29(35(50)39(54)46-30(41(56)57-42(6,7)8)21-26-15-11-10-12-16-26)45-38(53)34-28-18-13-17-27(28)23-49(34)40(55)33(25(4)5)48-37(52)32(24(2)3)47-36(51)31-22-43-19-20-44-31;/h10-12,15-16,19-20,22,24-25,27-30,32-35,50H,9,13-14,17-18,21,23H2,1-8H3,(H,45,53)(H,46,54)(H,47,51)(H,48,52);1H4/t27-,28-,29?,30-,32-,33-,34?,35?;/m0./s1
• InChIKey: ZWLSDZIEOCEGDR-NYMXEOKKSA-N
• XLogP: 3.35
• TPSA: 209.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	808.03
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[3-[[(3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-hydroxyhexanoyl]amino]-3-phenylpropanoate;methane?

The IUPAC name of tert-butyl (2S)-2-[[3-[[(3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-hydroxyhexanoyl]amino]-3-phenylpropanoate;methane (CID 162239126) is tert-butyl (2S)-2-[[3-[[(3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-hydroxyhexanoyl]amino]-3-phenylpropanoate;methane.

What is the SMILES notation for tert-butyl (2S)-2-[[3-[[(3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-hydroxyhexanoyl]amino]-3-phenylpropanoate;methane?

The canonical SMILES for tert-butyl (2S)-2-[[3-[[(3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-hydroxyhexanoyl]amino]-3-phenylpropanoate;methane is C.CCCC(NC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[3-[[(3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-hydroxyhexanoyl]amino]-3-phenylpropanoate;methane?

The InChIKey is ZWLSDZIEOCEGDR-NYMXEOKKSA-N. The full InChI is InChI=1S/C42H61N7O8.CH4/c1-9-14-29(35(50)39(54)46-30(41(56)57-42(6,7)8)21-26-15-11-10-12-16-26)45-38(53)34-28-18-13-17-27(28)23-49(34)40(55)33(25(4)5)48-37(52)32(24(2)3)47-36(51)31-22-43-19-20-44-31;/h10-12,15-16,19-20,22,24-25,27-30,32-35,50H,9,13-14,17-18,21,23H2,1-8H3,(H,45,53)(H,46,54)(H,47,51)(H,48,52);1H4/t27-,28-,29?,30-,32-,33-,34?,35?;/m0./s1.

What are the key properties of tert-butyl (2S)-2-[[3-[[(3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-hydroxyhexanoyl]amino]-3-phenylpropanoate;methane?

tert-butyl (2S)-2-[[3-[[(3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-hydroxyhexanoyl]amino]-3-phenylpropanoate;methane has a molecular weight of 808.03 g/mol, XLogP of 3.35, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[3-[[(3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-hydroxyhexanoyl]amino]-3-phenylpropanoate;methane is sourced from PubChem (CID 162239126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).