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

C35H40N8O6S2 — CID 51001605

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2ccccc2CN2CCN(c3cccnc3)CC2)cc2c1OCC2)C(=O)O
InChIInChI=1S/C35H40N8O6S2/c36-35(37)39-12-4-8-29(34(45)46)40-33(44)32-28(10-18-50-32)41-51(47,48)30-20-25(19-23-9-17-49-31(23)30)27-7-2-1-5-24(27)22-42-13-15-43(16-14-42)26-6-3-11-38-21-26/h1-3,5-7,10-11,18-21,29,41H,4,8-9,12-17,22H2,(H,40,44)(H,45,46)(H4,36,37,39)/t29-/m0/s1
InChIKeyQFADGRVYHGSULW-LJAQVGFWSA-N
MW732.89 g/mol
LogP3.10
Rot. Bonds14

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

(2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 51001605) has the molecular formula C35H40N8O6S2 and a molecular weight of 732.89 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
PubChem CID51001605
Molecular FormulaC35H40N8O6S2
Molecular Weight732.89 g/mol
Exact Mass732.25
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2ccccc2CN2CCN(c3cccnc3)CC2)cc2c1OCC2)C(=O)O
InChIInChI=1S/C35H40N8O6S2/c36-35(37)39-12-4-8-29(34(45)46)40-33(44)32-28(10-18-50-32)41-51(47,48)30-20-25(19-23-9-17-49-31(23)30)27-7-2-1-5-24(27)22-42-13-15-43(16-14-42)26-6-3-11-38-21-26/h1-3,5-7,10-11,18-21,29,41H,4,8-9,12-17,22H2,(H,40,44)(H,45,46)(H4,36,37,39)/t29-/m0/s1
InChIKeyQFADGRVYHGSULW-LJAQVGFWSA-N
XLogP3.10
TPSA205.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.89
LogP ≤ 53.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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 (2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (CID 51001605) is (2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is NC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2ccccc2CN2CCN(c3cccnc3)CC2)cc2c1OCC2)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The InChIKey is QFADGRVYHGSULW-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H40N8O6S2/c36-35(37)39-12-4-8-29(34(45)46)40-33(44)32-28(10-18-50-32)41-51(47,48)30-20-25(19-23-9-17-49-31(23)30)27-7-2-1-5-24(27)22-42-13-15-43(16-14-42)26-6-3-11-38-21-26/h1-3,5-7,10-11,18-21,29,41H,4,8-9,12-17,22H2,(H,40,44)(H,45,46)(H4,36,37,39)/t29-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 732.89 g/mol, XLogP of 3.10, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 51001605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).