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

C31H35N7O7S2 — CID 51001765

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
SMILESCc1cc(CNCc2ccccc2-c2cc3c(c(S(=O)(=O)Nc4ccsc4C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2)OCC3)no1
InChIInChI=1S/C31H35N7O7S2/c1-18-13-22(37-45-18)17-34-16-20-5-2-3-6-23(20)21-14-19-8-11-44-27(19)26(15-21)47(42,43)38-24-9-12-46-28(24)29(39)36-25(30(40)41)7-4-10-35-31(32)33/h2-3,5-6,9,12-15,25,34,38H,4,7-8,10-11,16-17H2,1H3,(H,36,39)(H,40,41)(H4,32,33,35)/t25-/m0/s1
InChIKeyPGURSEPBFWLEHG-VWLOTQADSA-N
MW681.80 g/mol
LogP2.97
Rot. Bonds15

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

(2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 51001765) has the molecular formula C31H35N7O7S2 and a molecular weight of 681.80 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[(5-methyl-1,2-oxazol-3-yl)methylamino]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-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
PubChem CID51001765
Molecular FormulaC31H35N7O7S2
Molecular Weight681.80 g/mol
Exact Mass681.20
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
SMILESCc1cc(CNCc2ccccc2-c2cc3c(c(S(=O)(=O)Nc4ccsc4C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2)OCC3)no1
InChIInChI=1S/C31H35N7O7S2/c1-18-13-22(37-45-18)17-34-16-20-5-2-3-6-23(20)21-14-19-8-11-44-27(19)26(15-21)47(42,43)38-24-9-12-46-28(24)29(39)36-25(30(40)41)7-4-10-35-31(32)33/h2-3,5-6,9,12-15,25,34,38H,4,7-8,10-11,16-17H2,1H3,(H,36,39)(H,40,41)(H4,32,33,35)/t25-/m0/s1
InChIKeyPGURSEPBFWLEHG-VWLOTQADSA-N
XLogP2.97
TPSA224.26 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.80
LogP ≤ 52.97
H-Bond Donors ≤ 56
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'}

Analyze (2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[(5-methyl-1,2-oxazol-3-yl)methylamino]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-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (CID 51001765) is (2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[(5-methyl-1,2-oxazol-3-yl)methylamino]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-[[(5-methyl-1,2-oxazol-3-yl)methylamino]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-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is Cc1cc(CNCc2ccccc2-c2cc3c(c(S(=O)(=O)Nc4ccsc4C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2)OCC3)no1.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The InChIKey is PGURSEPBFWLEHG-VWLOTQADSA-N. The full InChI is InChI=1S/C31H35N7O7S2/c1-18-13-22(37-45-18)17-34-16-20-5-2-3-6-23(20)21-14-19-8-11-44-27(19)26(15-21)47(42,43)38-24-9-12-46-28(24)29(39)36-25(30(40)41)7-4-10-35-31(32)33/h2-3,5-6,9,12-15,25,34,38H,4,7-8,10-11,16-17H2,1H3,(H,36,39)(H,40,41)(H4,32,33,35)/t25-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 681.80 g/mol, XLogP of 2.97, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[2-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 51001765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).