acetic acid;N'-[(1S)-1-[3-bromo-4-(2-phenylmorpholin-4-yl)sulfanylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide

C30H34BrN5O5S — CID 143740590

IUPACacetic acid;N'-[(1S)-1-[3-bromo-4-(2-phenylmorpholin-4-yl)sulfanylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(NC(=O)CC(=O)N[C@@H](C)c2ccc(SN3CCOC(c4ccccc4)C3)c(Br)c2)cc1
InChIInChI=1S/C28H30BrN5O3S.C2H4O2/c1-18(32-26(35)16-27(36)33-22-10-7-20(8-11-22)28(30)31)21-9-12-25(23(29)15-21)38-34-13-14-37-24(17-34)19-5-3-2-4-6-19;1-2(3)4/h2-12,15,18,24H,13-14,16-17H2,1H3,(H3,30,31)(H,32,35)(H,33,36);1H3,(H,3,4)/t18-,24?;/m0./s1
InChIKeyBIKPEIKFZPTECK-SOEFFUQBSA-N
MW656.60 g/mol
LogP5.11
Rot. Bonds9

About acetic acid;N'-[(1S)-1-[3-bromo-4-(2-phenylmorpholin-4-yl)sulfanylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide

acetic acid;N'-[(1S)-1-[3-bromo-4-(2-phenylmorpholin-4-yl)sulfanylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide (PubChem CID 143740590) has the molecular formula C30H34BrN5O5S and a molecular weight of 656.60 g/mol. Its IUPAC name is acetic acid;N'-[(1S)-1-[3-bromo-4-(2-phenylmorpholin-4-yl)sulfanylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide.

Molecular Properties

Compound Nameacetic acid;N'-[(1S)-1-[3-bromo-4-(2-phenylmorpholin-4-yl)sulfanylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide
PubChem CID143740590
Molecular FormulaC30H34BrN5O5S
Molecular Weight656.60 g/mol
Exact Mass655.15
IUPAC Nameacetic acid;N'-[(1S)-1-[3-bromo-4-(2-phenylmorpholin-4-yl)sulfanylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(NC(=O)CC(=O)N[C@@H](C)c2ccc(SN3CCOC(c4ccccc4)C3)c(Br)c2)cc1
InChIInChI=1S/C28H30BrN5O3S.C2H4O2/c1-18(32-26(35)16-27(36)33-22-10-7-20(8-11-22)28(30)31)21-9-12-25(23(29)15-21)38-34-13-14-37-24(17-34)19-5-3-2-4-6-19;1-2(3)4/h2-12,15,18,24H,13-14,16-17H2,1H3,(H3,30,31)(H,32,35)(H,33,36);1H3,(H,3,4)/t18-,24?;/m0./s1
InChIKeyBIKPEIKFZPTECK-SOEFFUQBSA-N
XLogP5.11
TPSA157.84 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.60
LogP ≤ 55.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;N'-[(1S)-1-[3-bromo-4-(2-phenylmorpholin-4-yl)sulfanylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide?
The IUPAC name of acetic acid;N'-[(1S)-1-[3-bromo-4-(2-phenylmorpholin-4-yl)sulfanylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide (CID 143740590) is acetic acid;N'-[(1S)-1-[3-bromo-4-(2-phenylmorpholin-4-yl)sulfanylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide.
What is the SMILES notation for acetic acid;N'-[(1S)-1-[3-bromo-4-(2-phenylmorpholin-4-yl)sulfanylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide?
The canonical SMILES for acetic acid;N'-[(1S)-1-[3-bromo-4-(2-phenylmorpholin-4-yl)sulfanylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide is CC(=O)O.[H]/N=C(\N)c1ccc(NC(=O)CC(=O)N[C@@H](C)c2ccc(SN3CCOC(c4ccccc4)C3)c(Br)c2)cc1.
What is the InChIKey of acetic acid;N'-[(1S)-1-[3-bromo-4-(2-phenylmorpholin-4-yl)sulfanylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide?
The InChIKey is BIKPEIKFZPTECK-SOEFFUQBSA-N. The full InChI is InChI=1S/C28H30BrN5O3S.C2H4O2/c1-18(32-26(35)16-27(36)33-22-10-7-20(8-11-22)28(30)31)21-9-12-25(23(29)15-21)38-34-13-14-37-24(17-34)19-5-3-2-4-6-19;1-2(3)4/h2-12,15,18,24H,13-14,16-17H2,1H3,(H3,30,31)(H,32,35)(H,33,36);1H3,(H,3,4)/t18-,24?;/m0./s1.
What are the key properties of acetic acid;N'-[(1S)-1-[3-bromo-4-(2-phenylmorpholin-4-yl)sulfanylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide?
acetic acid;N'-[(1S)-1-[3-bromo-4-(2-phenylmorpholin-4-yl)sulfanylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide has a molecular weight of 656.60 g/mol, XLogP of 5.11, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N'-[(1S)-1-[3-bromo-4-(2-phenylmorpholin-4-yl)sulfanylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide is sourced from PubChem (CID 143740590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).