[(2R)-1-[(2S)-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] hydrogen carbonate

C26H34N6O6S — CID 67761157

About [(2R)-1-[(2S)-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] hydrogen carbonate

[(2R)-1-[(2S)-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] hydrogen carbonate (PubChem CID 67761157) has the molecular formula C26H34N6O6S and a molecular weight of 558.66 g/mol. Its IUPAC name is [(2R)-1-[(2S)-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(2R)-1-[(2S)-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] hydrogen carbonate
• PubChem CID: 67761157
• Molecular Formula: C26H34N6O6S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.23
• IUPAC Name: [(2R)-1-[(2S)-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] hydrogen carbonate
• SMILES: CN(C)c1cccc2cc(S(=O)(=O)N[C@@H](CCCNc3ncc[nH]3)C(=O)N3CCCC[C@H]3OC(=O)O)ccc12
• InChI: InChI=1S/C26H34N6O6S/c1-31(2)22-9-5-7-18-17-19(11-12-20(18)22)39(36,37)30-21(8-6-13-27-25-28-14-15-29-25)24(33)32-16-4-3-10-23(32)38-26(34)35/h5,7,9,11-12,14-15,17,21,23,30H,3-4,6,8,10,13,16H2,1-2H3,(H,34,35)(H2,27,28,29)/t21-,23+/m0/s1
• InChIKey: VHVPEIFTQPRXQP-JTHBVZDNSA-N
• XLogP: 3.20
• TPSA: 156.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S)-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] hydrogen carbonate?

The IUPAC name of [(2R)-1-[(2S)-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] hydrogen carbonate (CID 67761157) is [(2R)-1-[(2S)-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] hydrogen carbonate.

What is the SMILES notation for [(2R)-1-[(2S)-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] hydrogen carbonate?

The canonical SMILES for [(2R)-1-[(2S)-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] hydrogen carbonate is CN(C)c1cccc2cc(S(=O)(=O)N[C@@H](CCCNc3ncc[nH]3)C(=O)N3CCCC[C@H]3OC(=O)O)ccc12.

What is the InChIKey of [(2R)-1-[(2S)-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] hydrogen carbonate?

The InChIKey is VHVPEIFTQPRXQP-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H34N6O6S/c1-31(2)22-9-5-7-18-17-19(11-12-20(18)22)39(36,37)30-21(8-6-13-27-25-28-14-15-29-25)24(33)32-16-4-3-10-23(32)38-26(34)35/h5,7,9,11-12,14-15,17,21,23,30H,3-4,6,8,10,13,16H2,1-2H3,(H,34,35)(H2,27,28,29)/t21-,23+/m0/s1.

What are the key properties of [(2R)-1-[(2S)-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] hydrogen carbonate?

[(2R)-1-[(2S)-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] hydrogen carbonate has a molecular weight of 558.66 g/mol, XLogP of 3.20, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(2S)-2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 67761157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).