methyl N-[1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-2-[4-(2-cyanophenyl)phenyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate

C28H30N6O6S2 — CID 121399876

IUPACmethyl N-[1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-2-[4-(2-cyanophenyl)phenyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)C(CCS(C)(=O)=O)(NC(=O)OC)c2ccc(-c3ccccc3C#N)cc2)s1
InChIInChI=1S/C28H30N6O6S2/c1-40-27(37)34-28(13-14-42(2,38)39,20-9-7-18(8-10-20)22-6-4-3-5-19(22)15-29)26(36)33-17-24(35)32-16-21-11-12-23(41-21)25(30)31/h3-12H,13-14,16-17H2,1-2H3,(H3,30,31)(H,32,35)(H,33,36)(H,34,37)
InChIKeyGPQKZJWFPUGJBQ-UHFFFAOYSA-N
MW610.72 g/mol
LogP1.99
Rot. Bonds12

About methyl N-[1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-2-[4-(2-cyanophenyl)phenyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-2-[4-(2-cyanophenyl)phenyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate (PubChem CID 121399876) has the molecular formula C28H30N6O6S2 and a molecular weight of 610.72 g/mol. Its IUPAC name is methyl N-[1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-2-[4-(2-cyanophenyl)phenyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-2-[4-(2-cyanophenyl)phenyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
PubChem CID121399876
Molecular FormulaC28H30N6O6S2
Molecular Weight610.72 g/mol
Exact Mass610.17
IUPAC Namemethyl N-[1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-2-[4-(2-cyanophenyl)phenyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)C(CCS(C)(=O)=O)(NC(=O)OC)c2ccc(-c3ccccc3C#N)cc2)s1
InChIInChI=1S/C28H30N6O6S2/c1-40-27(37)34-28(13-14-42(2,38)39,20-9-7-18(8-10-20)22-6-4-3-5-19(22)15-29)26(36)33-17-24(35)32-16-21-11-12-23(41-21)25(30)31/h3-12H,13-14,16-17H2,1-2H3,(H3,30,31)(H,32,35)(H,33,36)(H,34,37)
InChIKeyGPQKZJWFPUGJBQ-UHFFFAOYSA-N
XLogP1.99
TPSA204.33 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.72
LogP ≤ 51.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-[1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-2-[4-(2-cyanophenyl)phenyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[2-benzyl-1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 21019801
5-(methylaminomethyl)thiophene-2-carboximidamide
CID 59098892
[4-(2-cyanophenyl)phenyl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 55512405
tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
CID 11529658
N-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxopentanamide
CID 141078300
[4-(2-cyanophenyl)phenyl]methyl 2-[(4-methoxybenzoyl)amino]acetate
CID 31117812
N-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]acetamide
CID 143478895
methyl N-[(5-benzoylthiophen-2-yl)methyl]carbamate
CID 90612849
[4-(2-cyanophenyl)phenyl]methyl 2-[(2-methoxybenzoyl)amino]acetate
CID 31119853
tert-butyl (4R)-5-[[2-[(5-carbamimidoylfuran-2-yl)methylamino]-2-oxoethyl]amino]-4-[(3-carbamimidoylphenyl)methyl]-4-(methoxycarbonylamino)-5-oxopentanoate
CID 58607066
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 46644464
N-[[4-(2-cyanophenyl)phenyl]methyl]-1-methoxycyclopropane-1-carboxamide
CID 166239850

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-2-[4-(2-cyanophenyl)phenyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-2-[4-(2-cyanophenyl)phenyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate (CID 121399876) is methyl N-[1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-2-[4-(2-cyanophenyl)phenyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-2-[4-(2-cyanophenyl)phenyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-2-[4-(2-cyanophenyl)phenyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate is [H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)C(CCS(C)(=O)=O)(NC(=O)OC)c2ccc(-c3ccccc3C#N)cc2)s1.
What is the InChIKey of methyl N-[1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-2-[4-(2-cyanophenyl)phenyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GPQKZJWFPUGJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O6S2/c1-40-27(37)34-28(13-14-42(2,38)39,20-9-7-18(8-10-20)22-6-4-3-5-19(22)15-29)26(36)33-17-24(35)32-16-21-11-12-23(41-21)25(30)31/h3-12H,13-14,16-17H2,1-2H3,(H3,30,31)(H,32,35)(H,33,36)(H,34,37).
What are the key properties of methyl N-[1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-2-[4-(2-cyanophenyl)phenyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-2-[4-(2-cyanophenyl)phenyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate has a molecular weight of 610.72 g/mol, XLogP of 1.99, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-2-[4-(2-cyanophenyl)phenyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 121399876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).