2-[[4-[[4-[[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[(propan-2-ylamino)carbamoyloxy]ethyldisulfanyl]propanoic acid

C28H38F2N8O8S2 — CID 155022112

About 2-[[4-[[4-[[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[(propan-2-ylamino)carbamoyloxy]ethyldisulfanyl]propanoic acid

2-[[4-[[4-[[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[(propan-2-ylamino)carbamoyloxy]ethyldisulfanyl]propanoic acid (PubChem CID 155022112) has the molecular formula C28H38F2N8O8S2 and a molecular weight of 716.79 g/mol. Its IUPAC name is 2-[[4-[[4-[[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[(propan-2-ylamino)carbamoyloxy]ethyldisulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[4-[[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[(propan-2-ylamino)carbamoyloxy]ethyldisulfanyl]propanoic acid
• PubChem CID: 155022112
• Molecular Formula: C28H38F2N8O8S2
• Molecular Weight: 716.79 g/mol
• Exact Mass: 716.22
• IUPAC Name: 2-[[4-[[4-[[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[(propan-2-ylamino)carbamoyloxy]ethyldisulfanyl]propanoic acid
• SMILES: CC(C)NNC(=O)OCCSSCC(NC(=O)CCC(=O)NCc1cc(C(=O)N[C@H](C)C(=O)N2CC(F)(F)C[C@H]2C#N)ccn1)C(=O)O
• InChI: InChI=1S/C28H38F2N8O8S2/c1-16(2)36-37-27(45)46-8-9-47-48-14-21(26(43)44)35-23(40)5-4-22(39)33-13-19-10-18(6-7-32-19)24(41)34-17(3)25(42)38-15-28(29,30)11-20(38)12-31/h6-7,10,16-17,20-21,36H,4-5,8-9,11,13-15H2,1-3H3,(H,33,39)(H,34,41)(H,35,40)(H,37,45)(H,43,44)/t17-,20+,21?/m1/s1
• InChIKey: KQVLOSWTDVEMTN-HXOQZHHGSA-N
• XLogP: 0.95
• TPSA: 231.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.79
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[(propan-2-ylamino)carbamoyloxy]ethyldisulfanyl]propanoic acid?

The IUPAC name of 2-[[4-[[4-[[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[(propan-2-ylamino)carbamoyloxy]ethyldisulfanyl]propanoic acid (CID 155022112) is 2-[[4-[[4-[[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[(propan-2-ylamino)carbamoyloxy]ethyldisulfanyl]propanoic acid.

What is the SMILES notation for 2-[[4-[[4-[[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[(propan-2-ylamino)carbamoyloxy]ethyldisulfanyl]propanoic acid?

The canonical SMILES for 2-[[4-[[4-[[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[(propan-2-ylamino)carbamoyloxy]ethyldisulfanyl]propanoic acid is CC(C)NNC(=O)OCCSSCC(NC(=O)CCC(=O)NCc1cc(C(=O)N[C@H](C)C(=O)N2CC(F)(F)C[C@H]2C#N)ccn1)C(=O)O.

What is the InChIKey of 2-[[4-[[4-[[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[(propan-2-ylamino)carbamoyloxy]ethyldisulfanyl]propanoic acid?

The InChIKey is KQVLOSWTDVEMTN-HXOQZHHGSA-N. The full InChI is InChI=1S/C28H38F2N8O8S2/c1-16(2)36-37-27(45)46-8-9-47-48-14-21(26(43)44)35-23(40)5-4-22(39)33-13-19-10-18(6-7-32-19)24(41)34-17(3)25(42)38-15-28(29,30)11-20(38)12-31/h6-7,10,16-17,20-21,36H,4-5,8-9,11,13-15H2,1-3H3,(H,33,39)(H,34,41)(H,35,40)(H,37,45)(H,43,44)/t17-,20+,21?/m1/s1.

What are the key properties of 2-[[4-[[4-[[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[(propan-2-ylamino)carbamoyloxy]ethyldisulfanyl]propanoic acid?

2-[[4-[[4-[[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[(propan-2-ylamino)carbamoyloxy]ethyldisulfanyl]propanoic acid has a molecular weight of 716.79 g/mol, XLogP of 0.95, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[[(2R)-1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[(propan-2-ylamino)carbamoyloxy]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 155022112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).