(2S)-5-(diaminomethylamino)-2-[[3-[[5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid

C23H29N7O6S2 — CID 69098361

IUPAC(2S)-5-(diaminomethylamino)-2-[[3-[[5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
SMILESCn1cc(-c2cc3c(c(S(=O)(=O)Nc4ccsc4C(=O)N[C@@H](CCCNC(N)N)C(=O)O)c2)OCC3)cn1
InChIInChI=1S/C23H29N7O6S2/c1-30-12-15(11-27-30)14-9-13-4-7-36-19(13)18(10-14)38(34,35)29-16-5-8-37-20(16)21(31)28-17(22(32)33)3-2-6-26-23(24)25/h5,8-12,17,23,26,29H,2-4,6-7,24-25H2,1H3,(H,28,31)(H,32,33)/t17-/m0/s1
InChIKeyCTQJQBLLBZPJGU-KRWDZBQOSA-N
MW563.66 g/mol
LogP0.64
Rot. Bonds12

About (2S)-5-(diaminomethylamino)-2-[[3-[[5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylamino)-2-[[3-[[5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 69098361) has the molecular formula C23H29N7O6S2 and a molecular weight of 563.66 g/mol. Its IUPAC name is (2S)-5-(diaminomethylamino)-2-[[3-[[5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylamino)-2-[[3-[[5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
PubChem CID69098361
Molecular FormulaC23H29N7O6S2
Molecular Weight563.66 g/mol
Exact Mass563.16
IUPAC Name(2S)-5-(diaminomethylamino)-2-[[3-[[5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
SMILESCn1cc(-c2cc3c(c(S(=O)(=O)Nc4ccsc4C(=O)N[C@@H](CCCNC(N)N)C(=O)O)c2)OCC3)cn1
InChIInChI=1S/C23H29N7O6S2/c1-30-12-15(11-27-30)14-9-13-4-7-36-19(13)18(10-14)38(34,35)29-16-5-8-37-20(16)21(31)28-17(22(32)33)3-2-6-26-23(24)25/h5,8-12,17,23,26,29H,2-4,6-7,24-25H2,1H3,(H,28,31)(H,32,33)/t17-/m0/s1
InChIKeyCTQJQBLLBZPJGU-KRWDZBQOSA-N
XLogP0.64
TPSA203.69 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 50.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylamino)-2-[[3-[[5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylamino)-2-[[3-[[5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (CID 69098361) is (2S)-5-(diaminomethylamino)-2-[[3-[[5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylamino)-2-[[3-[[5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylamino)-2-[[3-[[5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is Cn1cc(-c2cc3c(c(S(=O)(=O)Nc4ccsc4C(=O)N[C@@H](CCCNC(N)N)C(=O)O)c2)OCC3)cn1.
What is the InChIKey of (2S)-5-(diaminomethylamino)-2-[[3-[[5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The InChIKey is CTQJQBLLBZPJGU-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29N7O6S2/c1-30-12-15(11-27-30)14-9-13-4-7-36-19(13)18(10-14)38(34,35)29-16-5-8-37-20(16)21(31)28-17(22(32)33)3-2-6-26-23(24)25/h5,8-12,17,23,26,29H,2-4,6-7,24-25H2,1H3,(H,28,31)(H,32,33)/t17-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylamino)-2-[[3-[[5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylamino)-2-[[3-[[5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 563.66 g/mol, XLogP of 0.64, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylamino)-2-[[3-[[5-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 69098361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).