[(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate

C25H36N6O6S — CID 67762611

IUPAC[(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate
SMILESC[C@@H]1CCN(C(=O)[C@H](CCCNc2ncc[nH]2)NS(=O)(=O)c2ccc3c(c2)CCNCC3)[C@H](OC(=O)O)C1
InChIInChI=1S/C25H36N6O6S/c1-17-8-14-31(22(15-17)37-25(33)34)23(32)21(3-2-9-27-24-28-12-13-29-24)30-38(35,36)20-5-4-18-6-10-26-11-7-19(18)16-20/h4-5,12-13,16-17,21-22,26,30H,2-3,6-11,14-15H2,1H3,(H,33,34)(H2,27,28,29)/t17-,21+,22-/m1/s1
InChIKeyQOLMIPWOMTXINH-VOQZNFBZSA-N
MW548.67 g/mol
LogP1.92
Rot. Bonds10

About [(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate

[(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate (PubChem CID 67762611) has the molecular formula C25H36N6O6S and a molecular weight of 548.67 g/mol. Its IUPAC name is [(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate
PubChem CID67762611
Molecular FormulaC25H36N6O6S
Molecular Weight548.67 g/mol
Exact Mass548.24
IUPAC Name[(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate
SMILESC[C@@H]1CCN(C(=O)[C@H](CCCNc2ncc[nH]2)NS(=O)(=O)c2ccc3c(c2)CCNCC3)[C@H](OC(=O)O)C1
InChIInChI=1S/C25H36N6O6S/c1-17-8-14-31(22(15-17)37-25(33)34)23(32)21(3-2-9-27-24-28-12-13-29-24)30-38(35,36)20-5-4-18-6-10-26-11-7-19(18)16-20/h4-5,12-13,16-17,21-22,26,30H,2-3,6-11,14-15H2,1H3,(H,33,34)(H2,27,28,29)/t17-,21+,22-/m1/s1
InChIKeyQOLMIPWOMTXINH-VOQZNFBZSA-N
XLogP1.92
TPSA165.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate?
The IUPAC name of [(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate (CID 67762611) is [(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate.
What is the SMILES notation for [(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate?
The canonical SMILES for [(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate is C[C@@H]1CCN(C(=O)[C@H](CCCNc2ncc[nH]2)NS(=O)(=O)c2ccc3c(c2)CCNCC3)[C@H](OC(=O)O)C1.
What is the InChIKey of [(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate?
The InChIKey is QOLMIPWOMTXINH-VOQZNFBZSA-N. The full InChI is InChI=1S/C25H36N6O6S/c1-17-8-14-31(22(15-17)37-25(33)34)23(32)21(3-2-9-27-24-28-12-13-29-24)30-38(35,36)20-5-4-18-6-10-26-11-7-19(18)16-20/h4-5,12-13,16-17,21-22,26,30H,2-3,6-11,14-15H2,1H3,(H,33,34)(H2,27,28,29)/t17-,21+,22-/m1/s1.
What are the key properties of [(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate?
[(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate has a molecular weight of 548.67 g/mol, XLogP of 1.92, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 67762611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).