(2S)-2-[[(4S)-4-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]propanoic acid

C36H51F2N7O8 — CID 10283877

About (2S)-2-[[(4S)-4-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]propanoic acid

(2S)-2-[[(4S)-4-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]propanoic acid (PubChem CID 10283877) has the molecular formula C36H51F2N7O8 and a molecular weight of 747.84 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4S)-4-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]propanoic acid
• PubChem CID: 10283877
• Molecular Formula: C36H51F2N7O8
• Molecular Weight: 747.84 g/mol
• Exact Mass: 747.38
• IUPAC Name: (2S)-2-[[(4S)-4-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]propanoic acid
• SMILES: CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)C)C(=O)C(F)(F)C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C36H51F2N7O8/c1-5-10-24(29(46)36(37,38)35(53)41-20(4)34(51)52)42-32(49)28-23-14-9-13-22(23)18-45(28)33(50)26(19(2)3)43-31(48)27(21-11-7-6-8-12-21)44-30(47)25-17-39-15-16-40-25/h15-17,19-24,26-28H,5-14,18H2,1-4H3,(H,41,53)(H,42,49)(H,43,48)(H,44,47)(H,51,52)/t20-,22-,23-,24-,26-,27-,28-/m0/s1
• InChIKey: MOLHRKPZVAHREU-HADGKATASA-N
• XLogP: 2.00
• TPSA: 216.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.84
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(4S)-4-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]propanoic acid (CID 10283877) is (2S)-2-[[(4S)-4-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(4S)-4-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(4S)-4-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]propanoic acid is CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)C)C(=O)C(F)(F)C(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[[(4S)-4-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]propanoic acid?

The InChIKey is MOLHRKPZVAHREU-HADGKATASA-N. The full InChI is InChI=1S/C36H51F2N7O8/c1-5-10-24(29(46)36(37,38)35(53)41-20(4)34(51)52)42-32(49)28-23-14-9-13-22(23)18-45(28)33(50)26(19(2)3)43-31(48)27(21-11-7-6-8-12-21)44-30(47)25-17-39-15-16-40-25/h15-17,19-24,26-28H,5-14,18H2,1-4H3,(H,41,53)(H,42,49)(H,43,48)(H,44,47)(H,51,52)/t20-,22-,23-,24-,26-,27-,28-/m0/s1.

What are the key properties of (2S)-2-[[(4S)-4-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]propanoic acid?

(2S)-2-[[(4S)-4-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]propanoic acid has a molecular weight of 747.84 g/mol, XLogP of 2.00, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4S)-4-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2,2-difluoro-3-oxoheptanoyl]amino]propanoic acid is sourced from PubChem (CID 10283877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).