4-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-sulfanylethyl)carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 4-methoxybenzoate

C30H47N3O9S — CID 71568711

IUPAC4-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-sulfanylethyl)carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCCCN(C(=O)OC(C)(C)C)/C(=N\C(=O)OC(C)(C)C)N(CCS)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H47N3O9S/c1-28(2,3)40-25(35)31-24(33(18-20-43)27(37)42-30(7,8)9)32(26(36)41-29(4,5)6)17-11-12-19-39-23(34)21-13-15-22(38-10)16-14-21/h13-16,43H,11-12,17-20H2,1-10H3/b31-24+
InChIKeyHTSKTUQCSDTTQD-QFMPWRQOSA-N
MW625.79 g/mol
LogP6.33
Rot. Bonds9

About 4-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-sulfanylethyl)carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 4-methoxybenzoate

4-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-sulfanylethyl)carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 4-methoxybenzoate (PubChem CID 71568711) has the molecular formula C30H47N3O9S and a molecular weight of 625.79 g/mol. Its IUPAC name is 4-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-sulfanylethyl)carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 4-methoxybenzoate.

Molecular Properties

Compound Name4-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-sulfanylethyl)carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 4-methoxybenzoate
PubChem CID71568711
Molecular FormulaC30H47N3O9S
Molecular Weight625.79 g/mol
Exact Mass625.30
IUPAC Name4-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-sulfanylethyl)carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCCCN(C(=O)OC(C)(C)C)/C(=N\C(=O)OC(C)(C)C)N(CCS)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H47N3O9S/c1-28(2,3)40-25(35)31-24(33(18-20-43)27(37)42-30(7,8)9)32(26(36)41-29(4,5)6)17-11-12-19-39-23(34)21-13-15-22(38-10)16-14-21/h13-16,43H,11-12,17-20H2,1-10H3/b31-24+
InChIKeyHTSKTUQCSDTTQD-QFMPWRQOSA-N
XLogP6.33
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.79
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-sulfanylethyl)carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 4-methoxybenzoate with MolForge

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Related Compounds

8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
icosyl 4-methoxybenzoate
CID 71438594
tert-butyl (NZ)-N-[amino-(4-methoxyphenyl)methylidene]carbamate
CID 82480855
ethyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
CID 54312800
(4-hydroxy-4-methylpentyl) 4-methoxybenzoate
CID 102099474
5-bromopentyl 4-methoxybenzoate
CID 164687331
5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl tert-butyl carbonate
CID 23729656
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
3-azidopropyl 4-methoxybenzoate
CID 11447680
methyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
CID 57093155
tert-butyl N-[4-(4-methoxyphenyl)-4-oxobutyl]-N-methylcarbamate
CID 138972967
11-acetylsulfanylundecyl 4-methoxybenzoate
CID 56605061

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-sulfanylethyl)carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 4-methoxybenzoate?
The IUPAC name of 4-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-sulfanylethyl)carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 4-methoxybenzoate (CID 71568711) is 4-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-sulfanylethyl)carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 4-methoxybenzoate.
What is the SMILES notation for 4-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-sulfanylethyl)carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 4-methoxybenzoate?
The canonical SMILES for 4-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-sulfanylethyl)carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 4-methoxybenzoate is COc1ccc(C(=O)OCCCCN(C(=O)OC(C)(C)C)/C(=N\C(=O)OC(C)(C)C)N(CCS)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 4-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-sulfanylethyl)carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 4-methoxybenzoate?
The InChIKey is HTSKTUQCSDTTQD-QFMPWRQOSA-N. The full InChI is InChI=1S/C30H47N3O9S/c1-28(2,3)40-25(35)31-24(33(18-20-43)27(37)42-30(7,8)9)32(26(36)41-29(4,5)6)17-11-12-19-39-23(34)21-13-15-22(38-10)16-14-21/h13-16,43H,11-12,17-20H2,1-10H3/b31-24+.
What are the key properties of 4-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-sulfanylethyl)carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 4-methoxybenzoate?
4-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-sulfanylethyl)carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 4-methoxybenzoate has a molecular weight of 625.79 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-sulfanylethyl)carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 4-methoxybenzoate is sourced from PubChem (CID 71568711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).