2-(1-adamantylmethoxycarbonylamino)-3-[[2-[3-[3-(benzimidazol-1-ylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]propanoic acid

C30H39N7O6S — CID 22993625

IUPAC2-(1-adamantylmethoxycarbonylamino)-3-[[2-[3-[3-(benzimidazol-1-ylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]propanoic acid
SMILESO=C(CN1C(=O)CN(CCCNn2cnc3ccccc32)C1=S)NCC(NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C30H39N7O6S/c38-25(15-36-26(39)16-35(29(36)44)7-3-6-33-37-18-32-22-4-1-2-5-24(22)37)31-14-23(27(40)41)34-28(42)43-17-30-11-19-8-20(12-30)10-21(9-19)13-30/h1-2,4-5,18-21,23,33H,3,6-17H2,(H,31,38)(H,34,42)(H,40,41)
InChIKeyMFZOLNQRESFPGP-UHFFFAOYSA-N
MW625.75 g/mol
LogP1.91
Rot. Bonds13

About 2-(1-adamantylmethoxycarbonylamino)-3-[[2-[3-[3-(benzimidazol-1-ylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]propanoic acid

2-(1-adamantylmethoxycarbonylamino)-3-[[2-[3-[3-(benzimidazol-1-ylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]propanoic acid (PubChem CID 22993625) has the molecular formula C30H39N7O6S and a molecular weight of 625.75 g/mol. Its IUPAC name is 2-(1-adamantylmethoxycarbonylamino)-3-[[2-[3-[3-(benzimidazol-1-ylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(1-adamantylmethoxycarbonylamino)-3-[[2-[3-[3-(benzimidazol-1-ylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]propanoic acid
PubChem CID22993625
Molecular FormulaC30H39N7O6S
Molecular Weight625.75 g/mol
Exact Mass625.27
IUPAC Name2-(1-adamantylmethoxycarbonylamino)-3-[[2-[3-[3-(benzimidazol-1-ylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]propanoic acid
SMILESO=C(CN1C(=O)CN(CCCNn2cnc3ccccc32)C1=S)NCC(NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C30H39N7O6S/c38-25(15-36-26(39)16-35(29(36)44)7-3-6-33-37-18-32-22-4-1-2-5-24(22)37)31-14-23(27(40)41)34-28(42)43-17-30-11-19-8-20(12-30)10-21(9-19)13-30/h1-2,4-5,18-21,23,33H,3,6-17H2,(H,31,38)(H,34,42)(H,40,41)
InChIKeyMFZOLNQRESFPGP-UHFFFAOYSA-N
XLogP1.91
TPSA158.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.75
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(1-adamantylmethoxycarbonylamino)-3-[[2-[3-[3-(benzimidazol-1-ylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethoxycarbonylamino)-3-[[2-[3-[3-(benzimidazol-1-ylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]propanoic acid?
The IUPAC name of 2-(1-adamantylmethoxycarbonylamino)-3-[[2-[3-[3-(benzimidazol-1-ylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]propanoic acid (CID 22993625) is 2-(1-adamantylmethoxycarbonylamino)-3-[[2-[3-[3-(benzimidazol-1-ylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-(1-adamantylmethoxycarbonylamino)-3-[[2-[3-[3-(benzimidazol-1-ylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 2-(1-adamantylmethoxycarbonylamino)-3-[[2-[3-[3-(benzimidazol-1-ylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]propanoic acid is O=C(CN1C(=O)CN(CCCNn2cnc3ccccc32)C1=S)NCC(NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of 2-(1-adamantylmethoxycarbonylamino)-3-[[2-[3-[3-(benzimidazol-1-ylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]propanoic acid?
The InChIKey is MFZOLNQRESFPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O6S/c38-25(15-36-26(39)16-35(29(36)44)7-3-6-33-37-18-32-22-4-1-2-5-24(22)37)31-14-23(27(40)41)34-28(42)43-17-30-11-19-8-20(12-30)10-21(9-19)13-30/h1-2,4-5,18-21,23,33H,3,6-17H2,(H,31,38)(H,34,42)(H,40,41).
What are the key properties of 2-(1-adamantylmethoxycarbonylamino)-3-[[2-[3-[3-(benzimidazol-1-ylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]propanoic acid?
2-(1-adamantylmethoxycarbonylamino)-3-[[2-[3-[3-(benzimidazol-1-ylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]propanoic acid has a molecular weight of 625.75 g/mol, XLogP of 1.91, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethoxycarbonylamino)-3-[[2-[3-[3-(benzimidazol-1-ylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 22993625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).