bis((2R)-2-acetamido-3-sulfanylpropanoate);[amino-[4-[(Z)-[(3Z)-3-[[4-[amino(azaniumylidene)(111C)methyl]phenyl]methylidene]-2-oxocycloheptylidene]methyl]phenyl]methylidene]azanium

C33H42N6O7S2 — CID 10556632

IUPACbis((2R)-2-acetamido-3-sulfanylpropanoate);[amino-[4-[(Z)-[(3Z)-3-[[4-[amino(azaniumylidene)(111C)methyl]phenyl]methylidene]-2-oxocycloheptylidene]methyl]phenyl]methylidene]azanium
SMILESCC(=O)N[C@@H](CS)C(=O)[O-].CC(=O)N[C@@H](CS)C(=O)[O-].NC(=[NH2+])c1ccc(/C=C2/CCCC/C(=C/c3ccc([11C](N)=[NH2+])cc3)C2=O)cc1
InChIInChI=1S/C23H24N4O.2C5H9NO3S/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27;2*1-3(7)6-4(2-10)5(8)9/h5-14H,1-4H2,(H3,24,25)(H3,26,27);2*4,10H,2H2,1H3,(H,6,7)(H,8,9)/b19-13-,20-14-;;/t;2*4-/m.00/s1/i22-1;;
InChIKeyBEVPLEKROUTWJS-YWIGYXLPSA-N
MW697.87 g/mol
LogP-3.43
Rot. Bonds10

About bis((2R)-2-acetamido-3-sulfanylpropanoate);[amino-[4-[(Z)-[(3Z)-3-[[4-[amino(azaniumylidene)(111C)methyl]phenyl]methylidene]-2-oxocycloheptylidene]methyl]phenyl]methylidene]azanium

bis((2R)-2-acetamido-3-sulfanylpropanoate);[amino-[4-[(Z)-[(3Z)-3-[[4-[amino(azaniumylidene)(111C)methyl]phenyl]methylidene]-2-oxocycloheptylidene]methyl]phenyl]methylidene]azanium (PubChem CID 10556632) has the molecular formula C33H42N6O7S2 and a molecular weight of 697.87 g/mol. Its IUPAC name is bis((2R)-2-acetamido-3-sulfanylpropanoate);[amino-[4-[(Z)-[(3Z)-3-[[4-[amino(azaniumylidene)(111C)methyl]phenyl]methylidene]-2-oxocycloheptylidene]methyl]phenyl]methylidene]azanium.

Molecular Properties

Compound Namebis((2R)-2-acetamido-3-sulfanylpropanoate);[amino-[4-[(Z)-[(3Z)-3-[[4-[amino(azaniumylidene)(111C)methyl]phenyl]methylidene]-2-oxocycloheptylidene]methyl]phenyl]methylidene]azanium
PubChem CID10556632
Molecular FormulaC33H42N6O7S2
Molecular Weight697.87 g/mol
Exact Mass697.27
IUPAC Namebis((2R)-2-acetamido-3-sulfanylpropanoate);[amino-[4-[(Z)-[(3Z)-3-[[4-[amino(azaniumylidene)(111C)methyl]phenyl]methylidene]-2-oxocycloheptylidene]methyl]phenyl]methylidene]azanium
SMILESCC(=O)N[C@@H](CS)C(=O)[O-].CC(=O)N[C@@H](CS)C(=O)[O-].NC(=[NH2+])c1ccc(/C=C2/CCCC/C(=C/c3ccc([11C](N)=[NH2+])cc3)C2=O)cc1
InChIInChI=1S/C23H24N4O.2C5H9NO3S/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27;2*1-3(7)6-4(2-10)5(8)9/h5-14H,1-4H2,(H3,24,25)(H3,26,27);2*4,10H,2H2,1H3,(H,6,7)(H,8,9)/b19-13-,20-14-;;/t;2*4-/m.00/s1/i22-1;;
InChIKeyBEVPLEKROUTWJS-YWIGYXLPSA-N
XLogP-3.43
TPSA258.75 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.87
LogP ≤ 5-3.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((2R)-2-acetamido-3-sulfanylpropanoate);[amino-[4-[(Z)-[(3Z)-3-[[4-[amino(azaniumylidene)(111C)methyl]phenyl]methylidene]-2-oxocycloheptylidene]methyl]phenyl]methylidene]azanium?
The IUPAC name of bis((2R)-2-acetamido-3-sulfanylpropanoate);[amino-[4-[(Z)-[(3Z)-3-[[4-[amino(azaniumylidene)(111C)methyl]phenyl]methylidene]-2-oxocycloheptylidene]methyl]phenyl]methylidene]azanium (CID 10556632) is bis((2R)-2-acetamido-3-sulfanylpropanoate);[amino-[4-[(Z)-[(3Z)-3-[[4-[amino(azaniumylidene)(111C)methyl]phenyl]methylidene]-2-oxocycloheptylidene]methyl]phenyl]methylidene]azanium.
What is the SMILES notation for bis((2R)-2-acetamido-3-sulfanylpropanoate);[amino-[4-[(Z)-[(3Z)-3-[[4-[amino(azaniumylidene)(111C)methyl]phenyl]methylidene]-2-oxocycloheptylidene]methyl]phenyl]methylidene]azanium?
The canonical SMILES for bis((2R)-2-acetamido-3-sulfanylpropanoate);[amino-[4-[(Z)-[(3Z)-3-[[4-[amino(azaniumylidene)(111C)methyl]phenyl]methylidene]-2-oxocycloheptylidene]methyl]phenyl]methylidene]azanium is CC(=O)N[C@@H](CS)C(=O)[O-].CC(=O)N[C@@H](CS)C(=O)[O-].NC(=[NH2+])c1ccc(/C=C2/CCCC/C(=C/c3ccc([11C](N)=[NH2+])cc3)C2=O)cc1.
What is the InChIKey of bis((2R)-2-acetamido-3-sulfanylpropanoate);[amino-[4-[(Z)-[(3Z)-3-[[4-[amino(azaniumylidene)(111C)methyl]phenyl]methylidene]-2-oxocycloheptylidene]methyl]phenyl]methylidene]azanium?
The InChIKey is BEVPLEKROUTWJS-YWIGYXLPSA-N. The full InChI is InChI=1S/C23H24N4O.2C5H9NO3S/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27;2*1-3(7)6-4(2-10)5(8)9/h5-14H,1-4H2,(H3,24,25)(H3,26,27);2*4,10H,2H2,1H3,(H,6,7)(H,8,9)/b19-13-,20-14-;;/t;2*4-/m.00/s1/i22-1;;.
What are the key properties of bis((2R)-2-acetamido-3-sulfanylpropanoate);[amino-[4-[(Z)-[(3Z)-3-[[4-[amino(azaniumylidene)(111C)methyl]phenyl]methylidene]-2-oxocycloheptylidene]methyl]phenyl]methylidene]azanium?
bis((2R)-2-acetamido-3-sulfanylpropanoate);[amino-[4-[(Z)-[(3Z)-3-[[4-[amino(azaniumylidene)(111C)methyl]phenyl]methylidene]-2-oxocycloheptylidene]methyl]phenyl]methylidene]azanium has a molecular weight of 697.87 g/mol, XLogP of -3.43, 10 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2R)-2-acetamido-3-sulfanylpropanoate);[amino-[4-[(Z)-[(3Z)-3-[[4-[amino(azaniumylidene)(111C)methyl]phenyl]methylidene]-2-oxocycloheptylidene]methyl]phenyl]methylidene]azanium is sourced from PubChem (CID 10556632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).