ethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate

C31H37N5O4 — CID 127047191

IUPACethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate
SMILESCCOC(=O)[C@@H](N)Cc1ccc(C(=O)N/C(N)=N/Cc2c(Oc3ccccc3)cccc2N2CCCCC2)cc1
InChIInChI=1S/C31H37N5O4/c1-2-39-30(38)26(32)20-22-14-16-23(17-15-22)29(37)35-31(33)34-21-25-27(36-18-7-4-8-19-36)12-9-13-28(25)40-24-10-5-3-6-11-24/h3,5-6,9-17,26H,2,4,7-8,18-21,32H2,1H3,(H3,33,34,35,37)/t26-/m0/s1
InChIKeyNUJRVQZNDKCTFM-SANMLTNESA-N
MW543.67 g/mol
LogP4.15
Rot. Bonds10

About ethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate

ethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate (PubChem CID 127047191) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate
PubChem CID127047191
Molecular FormulaC31H37N5O4
Molecular Weight543.67 g/mol
Exact Mass543.28
IUPAC Nameethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate
SMILESCCOC(=O)[C@@H](N)Cc1ccc(C(=O)N/C(N)=N/Cc2c(Oc3ccccc3)cccc2N2CCCCC2)cc1
InChIInChI=1S/C31H37N5O4/c1-2-39-30(38)26(32)20-22-14-16-23(17-15-22)29(37)35-31(33)34-21-25-27(36-18-7-4-8-19-36)12-9-13-28(25)40-24-10-5-3-6-11-24/h3,5-6,9-17,26H,2,4,7-8,18-21,32H2,1H3,(H3,33,34,35,37)/t26-/m0/s1
InChIKeyNUJRVQZNDKCTFM-SANMLTNESA-N
XLogP4.15
TPSA132.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate (CID 127047191) is ethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate is CCOC(=O)[C@@H](N)Cc1ccc(C(=O)N/C(N)=N/Cc2c(Oc3ccccc3)cccc2N2CCCCC2)cc1.
What is the InChIKey of ethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate?
The InChIKey is NUJRVQZNDKCTFM-SANMLTNESA-N. The full InChI is InChI=1S/C31H37N5O4/c1-2-39-30(38)26(32)20-22-14-16-23(17-15-22)29(37)35-31(33)34-21-25-27(36-18-7-4-8-19-36)12-9-13-28(25)40-24-10-5-3-6-11-24/h3,5-6,9-17,26H,2,4,7-8,18-21,32H2,1H3,(H3,33,34,35,37)/t26-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate?
ethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate has a molecular weight of 543.67 g/mol, XLogP of 4.15, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate is sourced from PubChem (CID 127047191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).