5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(2-oxopropyl)piperidin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid

C34H42N6O7S2 — CID 70375543

IUPAC5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(2-oxopropyl)piperidin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
SMILESCC(=O)CC1CCN(Cc2ccccc2-c2cc3c(c(S(=O)(=O)Nc4ccsc4C(=O)NC(CCCN=C(N)N)C(=O)O)c2)OCC3)CC1
InChIInChI=1S/C34H42N6O7S2/c1-21(41)17-22-8-13-40(14-9-22)20-24-5-2-3-6-26(24)25-18-23-10-15-47-30(23)29(19-25)49(45,46)39-27-11-16-48-31(27)32(42)38-28(33(43)44)7-4-12-37-34(35)36/h2-3,5-6,11,16,18-19,22,28,39H,4,7-10,12-15,17,20H2,1H3,(H,38,42)(H,43,44)(H4,35,36,37)
InChIKeyWBOPLUWEWUYUBC-UHFFFAOYSA-N
MW710.88 g/mol
LogP3.58
Rot. Bonds15

About 5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(2-oxopropyl)piperidin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(2-oxopropyl)piperidin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 70375543) has the molecular formula C34H42N6O7S2 and a molecular weight of 710.88 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(2-oxopropyl)piperidin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(2-oxopropyl)piperidin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
PubChem CID70375543
Molecular FormulaC34H42N6O7S2
Molecular Weight710.88 g/mol
Exact Mass710.26
IUPAC Name5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(2-oxopropyl)piperidin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
SMILESCC(=O)CC1CCN(Cc2ccccc2-c2cc3c(c(S(=O)(=O)Nc4ccsc4C(=O)NC(CCCN=C(N)N)C(=O)O)c2)OCC3)CC1
InChIInChI=1S/C34H42N6O7S2/c1-21(41)17-22-8-13-40(14-9-22)20-24-5-2-3-6-26(24)25-18-23-10-15-47-30(23)29(19-25)49(45,46)39-27-11-16-48-31(27)32(42)38-28(33(43)44)7-4-12-37-34(35)36/h2-3,5-6,11,16,18-19,22,28,39H,4,7-10,12-15,17,20H2,1H3,(H,38,42)(H,43,44)(H4,35,36,37)
InChIKeyWBOPLUWEWUYUBC-UHFFFAOYSA-N
XLogP3.58
TPSA206.51 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.88
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(2-oxopropyl)piperidin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The IUPAC name of 5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(2-oxopropyl)piperidin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (CID 70375543) is 5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(2-oxopropyl)piperidin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(2-oxopropyl)piperidin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for 5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(2-oxopropyl)piperidin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is CC(=O)CC1CCN(Cc2ccccc2-c2cc3c(c(S(=O)(=O)Nc4ccsc4C(=O)NC(CCCN=C(N)N)C(=O)O)c2)OCC3)CC1.
What is the InChIKey of 5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(2-oxopropyl)piperidin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The InChIKey is WBOPLUWEWUYUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O7S2/c1-21(41)17-22-8-13-40(14-9-22)20-24-5-2-3-6-26(24)25-18-23-10-15-47-30(23)29(19-25)49(45,46)39-27-11-16-48-31(27)32(42)38-28(33(43)44)7-4-12-37-34(35)36/h2-3,5-6,11,16,18-19,22,28,39H,4,7-10,12-15,17,20H2,1H3,(H,38,42)(H,43,44)(H4,35,36,37).
What are the key properties of 5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(2-oxopropyl)piperidin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(2-oxopropyl)piperidin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 710.88 g/mol, XLogP of 3.58, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[4-(2-oxopropyl)piperidin-1-yl]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 70375543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).