N-[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetamide

C30H37N7O7S3 — CID 20641725

IUPACN-[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetamide
SMILESCc1ccc(S(=O)(=O)N/C(N)=N/CCCC(NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CCC2=O)C(=O)c2nccs2)cc1
InChIInChI=1S/C30H37N7O7S3/c1-22-9-11-24(12-10-22)47(43,44)35-30(31)33-14-5-8-25(28(40)29-32-15-19-45-29)34-26(38)20-36-17-18-37(16-13-27(36)39)46(41,42)21-23-6-3-2-4-7-23/h2-4,6-7,9-12,15,19,25H,5,8,13-14,16-18,20-21H2,1H3,(H,34,38)(H3,31,33,35)
InChIKeyVXVGGEUZAXHKBU-UHFFFAOYSA-N
MW703.87 g/mol
LogP1.26
Rot. Bonds14

About N-[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetamide

N-[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetamide (PubChem CID 20641725) has the molecular formula C30H37N7O7S3 and a molecular weight of 703.87 g/mol. Its IUPAC name is N-[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetamide
PubChem CID20641725
Molecular FormulaC30H37N7O7S3
Molecular Weight703.87 g/mol
Exact Mass703.19
IUPAC NameN-[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetamide
SMILESCc1ccc(S(=O)(=O)N/C(N)=N/CCCC(NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CCC2=O)C(=O)c2nccs2)cc1
InChIInChI=1S/C30H37N7O7S3/c1-22-9-11-24(12-10-22)47(43,44)35-30(31)33-14-5-8-25(28(40)29-32-15-19-45-29)34-26(38)20-36-17-18-37(16-13-27(36)39)46(41,42)21-23-6-3-2-4-7-23/h2-4,6-7,9-12,15,19,25H,5,8,13-14,16-18,20-21H2,1H3,(H,34,38)(H3,31,33,35)
InChIKeyVXVGGEUZAXHKBU-UHFFFAOYSA-N
XLogP1.26
TPSA201.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.87
LogP ≤ 51.26
H-Bond Donors ≤ 53
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 N-[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetamide?
The IUPAC name of N-[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetamide (CID 20641725) is N-[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetamide.
What is the SMILES notation for N-[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetamide?
The canonical SMILES for N-[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetamide is Cc1ccc(S(=O)(=O)N/C(N)=N/CCCC(NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CCC2=O)C(=O)c2nccs2)cc1.
What is the InChIKey of N-[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetamide?
The InChIKey is VXVGGEUZAXHKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O7S3/c1-22-9-11-24(12-10-22)47(43,44)35-30(31)33-14-5-8-25(28(40)29-32-15-19-45-29)34-26(38)20-36-17-18-37(16-13-27(36)39)46(41,42)21-23-6-3-2-4-7-23/h2-4,6-7,9-12,15,19,25H,5,8,13-14,16-18,20-21H2,1H3,(H,34,38)(H3,31,33,35).
What are the key properties of N-[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetamide?
N-[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetamide has a molecular weight of 703.87 g/mol, XLogP of 1.26, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetamide is sourced from PubChem (CID 20641725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).