benzyl N-[5-[[[(1S,3S,5S)-5-methyl-2-[2-[4-[4-(methylsulfonimidoyl)phenoxy]butanoylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate

C34H40N6O7S2 — CID 172808595

IUPACbenzyl N-[5-[[[(1S,3S,5S)-5-methyl-2-[2-[4-[4-(methylsulfonimidoyl)phenoxy]butanoylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate
SMILES[H]N=S(C)(=O)c1ccc(OCCCC(=O)NCC(=O)N2[C@H]3C[C@@]3(C)C[C@H]2C(=O)NCc2cc(/C(=N/[H])NC(=O)OCc3ccccc3)cs2)cc1
InChIInChI=1S/C34H40N6O7S2/c1-34-16-27(32(43)38-18-25-15-23(21-48-25)31(35)39-33(44)47-20-22-7-4-3-5-8-22)40(28(34)17-34)30(42)19-37-29(41)9-6-14-46-24-10-12-26(13-11-24)49(2,36)45/h3-5,7-8,10-13,15,21,27-28,36H,6,9,14,16-20H2,1-2H3,(H,37,41)(H,38,43)(H2,35,39,44)/t27-,28-,34+,49?/m0/s1
InChIKeyRVWXVMDOLVPPOZ-XWPSYTHHSA-N
MW708.86 g/mol
LogP4.01
Rot. Bonds14

About benzyl N-[5-[[[(1S,3S,5S)-5-methyl-2-[2-[4-[4-(methylsulfonimidoyl)phenoxy]butanoylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate

benzyl N-[5-[[[(1S,3S,5S)-5-methyl-2-[2-[4-[4-(methylsulfonimidoyl)phenoxy]butanoylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate (PubChem CID 172808595) has the molecular formula C34H40N6O7S2 and a molecular weight of 708.86 g/mol. Its IUPAC name is benzyl N-[5-[[[(1S,3S,5S)-5-methyl-2-[2-[4-[4-(methylsulfonimidoyl)phenoxy]butanoylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-[[[(1S,3S,5S)-5-methyl-2-[2-[4-[4-(methylsulfonimidoyl)phenoxy]butanoylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate
PubChem CID172808595
Molecular FormulaC34H40N6O7S2
Molecular Weight708.86 g/mol
Exact Mass708.24
IUPAC Namebenzyl N-[5-[[[(1S,3S,5S)-5-methyl-2-[2-[4-[4-(methylsulfonimidoyl)phenoxy]butanoylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate
SMILES[H]N=S(C)(=O)c1ccc(OCCCC(=O)NCC(=O)N2[C@H]3C[C@@]3(C)C[C@H]2C(=O)NCc2cc(/C(=N/[H])NC(=O)OCc3ccccc3)cs2)cc1
InChIInChI=1S/C34H40N6O7S2/c1-34-16-27(32(43)38-18-25-15-23(21-48-25)31(35)39-33(44)47-20-22-7-4-3-5-8-22)40(28(34)17-34)30(42)19-37-29(41)9-6-14-46-24-10-12-26(13-11-24)49(2,36)45/h3-5,7-8,10-13,15,21,27-28,36H,6,9,14,16-20H2,1-2H3,(H,37,41)(H,38,43)(H2,35,39,44)/t27-,28-,34+,49?/m0/s1
InChIKeyRVWXVMDOLVPPOZ-XWPSYTHHSA-N
XLogP4.01
TPSA190.84 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.86
LogP ≤ 54.01
H-Bond Donors ≤ 55
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 benzyl N-[5-[[[(1S,3S,5S)-5-methyl-2-[2-[4-[4-(methylsulfonimidoyl)phenoxy]butanoylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate with MolForge

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Related Compounds

(1S,3S,5S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-5-methyl-2-[2-(5-phenylpentanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163226737
benzyl (NZ)-N-[amino-[5-[[[(1S,3S,5S)-5-methyl-2-[2-(3-phenoxypropanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophen-3-yl]methylidene]carbamate
CID 163225174
3-[4-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-oxobutoxy]benzoic acid
CID 163225993
(1S,3S,5S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163225902
(3S,5S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 174197075
methyl 5-[[[(1S,3S,5S)-5-methyl-2-[2-[(3-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophene-3-carboximidate
CID 163224884
(7S)-7-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-6-[2-(4-phenoxybutanoylamino)acetyl]-2,6-diazaspiro[3.4]octane-2-carboxylic acid
CID 170165060
18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid
CID 176760387
(1S,3S,5S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-5-methyl-2-[2-(5-phenylpentanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163226032
N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2,2-difluoroethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide
CID 163226178
(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-phenoxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide
CID 163225712
(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide
CID 163226424

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[[[(1S,3S,5S)-5-methyl-2-[2-[4-[4-(methylsulfonimidoyl)phenoxy]butanoylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate?
The IUPAC name of benzyl N-[5-[[[(1S,3S,5S)-5-methyl-2-[2-[4-[4-(methylsulfonimidoyl)phenoxy]butanoylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate (CID 172808595) is benzyl N-[5-[[[(1S,3S,5S)-5-methyl-2-[2-[4-[4-(methylsulfonimidoyl)phenoxy]butanoylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate.
What is the SMILES notation for benzyl N-[5-[[[(1S,3S,5S)-5-methyl-2-[2-[4-[4-(methylsulfonimidoyl)phenoxy]butanoylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate?
The canonical SMILES for benzyl N-[5-[[[(1S,3S,5S)-5-methyl-2-[2-[4-[4-(methylsulfonimidoyl)phenoxy]butanoylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate is [H]N=S(C)(=O)c1ccc(OCCCC(=O)NCC(=O)N2[C@H]3C[C@@]3(C)C[C@H]2C(=O)NCc2cc(/C(=N/[H])NC(=O)OCc3ccccc3)cs2)cc1.
What is the InChIKey of benzyl N-[5-[[[(1S,3S,5S)-5-methyl-2-[2-[4-[4-(methylsulfonimidoyl)phenoxy]butanoylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate?
The InChIKey is RVWXVMDOLVPPOZ-XWPSYTHHSA-N. The full InChI is InChI=1S/C34H40N6O7S2/c1-34-16-27(32(43)38-18-25-15-23(21-48-25)31(35)39-33(44)47-20-22-7-4-3-5-8-22)40(28(34)17-34)30(42)19-37-29(41)9-6-14-46-24-10-12-26(13-11-24)49(2,36)45/h3-5,7-8,10-13,15,21,27-28,36H,6,9,14,16-20H2,1-2H3,(H,37,41)(H,38,43)(H2,35,39,44)/t27-,28-,34+,49?/m0/s1.
What are the key properties of benzyl N-[5-[[[(1S,3S,5S)-5-methyl-2-[2-[4-[4-(methylsulfonimidoyl)phenoxy]butanoylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate?
benzyl N-[5-[[[(1S,3S,5S)-5-methyl-2-[2-[4-[4-(methylsulfonimidoyl)phenoxy]butanoylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate has a molecular weight of 708.86 g/mol, XLogP of 4.01, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-[[[(1S,3S,5S)-5-methyl-2-[2-[4-[4-(methylsulfonimidoyl)phenoxy]butanoylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate is sourced from PubChem (CID 172808595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).