[(2R)-1-[(2S)-2-[[4-(diethylamino)phenyl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] ethyl carbonate

C26H40N6O6S — CID 67762217

IUPAC[(2R)-1-[(2S)-2-[[4-(diethylamino)phenyl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] ethyl carbonate
SMILESCCOC(=O)O[C@@H]1CCCCN1C(=O)[C@H](CCCNc1ncc[nH]1)NS(=O)(=O)c1ccc(N(CC)CC)cc1
InChIInChI=1S/C26H40N6O6S/c1-4-31(5-2)20-12-14-21(15-13-20)39(35,36)30-22(10-9-16-27-25-28-17-18-29-25)24(33)32-19-8-7-11-23(32)38-26(34)37-6-3/h12-15,17-18,22-23,30H,4-11,16,19H2,1-3H3,(H2,27,28,29)/t22-,23+/m0/s1
InChIKeyKHILSWVNAVUAMH-XZOQPEGZSA-N
MW564.71 g/mol
LogP3.31
Rot. Bonds14

About [(2R)-1-[(2S)-2-[[4-(diethylamino)phenyl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] ethyl carbonate

[(2R)-1-[(2S)-2-[[4-(diethylamino)phenyl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] ethyl carbonate (PubChem CID 67762217) has the molecular formula C26H40N6O6S and a molecular weight of 564.71 g/mol. Its IUPAC name is [(2R)-1-[(2S)-2-[[4-(diethylamino)phenyl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] ethyl carbonate.

Molecular Properties

Compound Name[(2R)-1-[(2S)-2-[[4-(diethylamino)phenyl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] ethyl carbonate
PubChem CID67762217
Molecular FormulaC26H40N6O6S
Molecular Weight564.71 g/mol
Exact Mass564.27
IUPAC Name[(2R)-1-[(2S)-2-[[4-(diethylamino)phenyl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] ethyl carbonate
SMILESCCOC(=O)O[C@@H]1CCCCN1C(=O)[C@H](CCCNc1ncc[nH]1)NS(=O)(=O)c1ccc(N(CC)CC)cc1
InChIInChI=1S/C26H40N6O6S/c1-4-31(5-2)20-12-14-21(15-13-20)39(35,36)30-22(10-9-16-27-25-28-17-18-29-25)24(33)32-19-8-7-11-23(32)38-26(34)37-6-3/h12-15,17-18,22-23,30H,4-11,16,19H2,1-3H3,(H2,27,28,29)/t22-,23+/m0/s1
InChIKeyKHILSWVNAVUAMH-XZOQPEGZSA-N
XLogP3.31
TPSA145.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.71
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S)-2-[[4-(diethylamino)phenyl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] ethyl carbonate?
The IUPAC name of [(2R)-1-[(2S)-2-[[4-(diethylamino)phenyl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] ethyl carbonate (CID 67762217) is [(2R)-1-[(2S)-2-[[4-(diethylamino)phenyl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] ethyl carbonate.
What is the SMILES notation for [(2R)-1-[(2S)-2-[[4-(diethylamino)phenyl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] ethyl carbonate?
The canonical SMILES for [(2R)-1-[(2S)-2-[[4-(diethylamino)phenyl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] ethyl carbonate is CCOC(=O)O[C@@H]1CCCCN1C(=O)[C@H](CCCNc1ncc[nH]1)NS(=O)(=O)c1ccc(N(CC)CC)cc1.
What is the InChIKey of [(2R)-1-[(2S)-2-[[4-(diethylamino)phenyl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] ethyl carbonate?
The InChIKey is KHILSWVNAVUAMH-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H40N6O6S/c1-4-31(5-2)20-12-14-21(15-13-20)39(35,36)30-22(10-9-16-27-25-28-17-18-29-25)24(33)32-19-8-7-11-23(32)38-26(34)37-6-3/h12-15,17-18,22-23,30H,4-11,16,19H2,1-3H3,(H2,27,28,29)/t22-,23+/m0/s1.
What are the key properties of [(2R)-1-[(2S)-2-[[4-(diethylamino)phenyl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] ethyl carbonate?
[(2R)-1-[(2S)-2-[[4-(diethylamino)phenyl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] ethyl carbonate has a molecular weight of 564.71 g/mol, XLogP of 3.31, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2S)-2-[[4-(diethylamino)phenyl]sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]piperidin-2-yl] ethyl carbonate is sourced from PubChem (CID 67762217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).