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

C22H29N5O6S2 — CID 21019801

IUPACmethyl N-[2-benzyl-1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)C(CCS(C)(=O)=O)(Cc2ccccc2)NC(=O)OC)s1
InChIInChI=1S/C22H29N5O6S2/c1-33-21(30)27-22(10-11-35(2,31)32,12-15-6-4-3-5-7-15)20(29)26-14-18(28)25-13-16-8-9-17(34-16)19(23)24/h3-9H,10-14H2,1-2H3,(H3,23,24)(H,25,28)(H,26,29)(H,27,30)
InChIKeyDXBZQPUPOTXUKR-UHFFFAOYSA-N
MW523.64 g/mol
LogP0.54
Rot. Bonds12

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

methyl N-[2-benzyl-1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate (PubChem CID 21019801) has the molecular formula C22H29N5O6S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is methyl N-[2-benzyl-1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-benzyl-1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
PubChem CID21019801
Molecular FormulaC22H29N5O6S2
Molecular Weight523.64 g/mol
Exact Mass523.16
IUPAC Namemethyl N-[2-benzyl-1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)C(CCS(C)(=O)=O)(Cc2ccccc2)NC(=O)OC)s1
InChIInChI=1S/C22H29N5O6S2/c1-33-21(30)27-22(10-11-35(2,31)32,12-15-6-4-3-5-7-15)20(29)26-14-18(28)25-13-16-8-9-17(34-16)19(23)24/h3-9H,10-14H2,1-2H3,(H3,23,24)(H,25,28)(H,26,29)(H,27,30)
InChIKeyDXBZQPUPOTXUKR-UHFFFAOYSA-N
XLogP0.54
TPSA180.54 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
(4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[3-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid
CID 121399714
tert-butyl (4R)-5-[[2-[(5-carbamimidoylfuran-2-yl)methylamino]-2-oxoethyl]amino]-4-[(3-carbamimidoylphenyl)methyl]-4-(methoxycarbonylamino)-5-oxopentanoate
CID 58607066
5-(methylaminomethyl)thiophene-2-carboximidamide
CID 59098892
methyl 4-[[2-[(2-amino-4-pyridinyl)methylamino]-2-oxoethyl]carbamoyl]-4-(methoxycarbonylamino)-6-phenylhexanoate
CID 10345282
4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid
CID 10196322
tert-butyl 4-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-3-[(3-isocyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 21019809
methyl N-[(5-benzoylthiophen-2-yl)methyl]carbamate
CID 90612849
(2S)-2-benzyl-2-(methoxycarbonylamino)pent-4-enoic acid
CID 67855850
5-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103240638
2-(5-carbamimidoylthiophen-2-yl)acetic acid
CID 21441146
2-amino-N-[2-(benzylamino)-2-oxoethyl]-3,3,3-trifluoro-2-methylpropanamide
CID 79792967

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-benzyl-1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[2-benzyl-1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate (CID 21019801) is methyl N-[2-benzyl-1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[2-benzyl-1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[2-benzyl-1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate is [H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)C(CCS(C)(=O)=O)(Cc2ccccc2)NC(=O)OC)s1.
What is the InChIKey of methyl N-[2-benzyl-1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The InChIKey is DXBZQPUPOTXUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O6S2/c1-33-21(30)27-22(10-11-35(2,31)32,12-15-6-4-3-5-7-15)20(29)26-14-18(28)25-13-16-8-9-17(34-16)19(23)24/h3-9H,10-14H2,1-2H3,(H3,23,24)(H,25,28)(H,26,29)(H,27,30).
What are the key properties of methyl N-[2-benzyl-1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
methyl N-[2-benzyl-1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate has a molecular weight of 523.64 g/mol, XLogP of 0.54, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-benzyl-1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 21019801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).