ethyl (3R)-3-[[2-amino-2-[amino(benzyl)hydrazinylidene]acetyl]amino]-4-(4-phenylphenyl)butanoate

C27H31N5O3 — CID 90723987

IUPACethyl (3R)-3-[[2-amino-2-[amino(benzyl)hydrazinylidene]acetyl]amino]-4-(4-phenylphenyl)butanoate
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C(N)=NN(N)Cc1ccccc1
InChIInChI=1S/C27H31N5O3/c1-2-35-25(33)18-24(17-20-13-15-23(16-14-20)22-11-7-4-8-12-22)30-27(34)26(28)31-32(29)19-21-9-5-3-6-10-21/h3-16,24H,2,17-19,29H2,1H3,(H2,28,31)(H,30,34)/t24-/m1/s1
InChIKeyBBPFYYHQZPDSRE-XMMPIXPASA-N
MW473.58 g/mol
LogP2.98
Rot. Bonds10

About ethyl (3R)-3-[[2-amino-2-[amino(benzyl)hydrazinylidene]acetyl]amino]-4-(4-phenylphenyl)butanoate

ethyl (3R)-3-[[2-amino-2-[amino(benzyl)hydrazinylidene]acetyl]amino]-4-(4-phenylphenyl)butanoate (PubChem CID 90723987) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is ethyl (3R)-3-[[2-amino-2-[amino(benzyl)hydrazinylidene]acetyl]amino]-4-(4-phenylphenyl)butanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[[2-amino-2-[amino(benzyl)hydrazinylidene]acetyl]amino]-4-(4-phenylphenyl)butanoate
PubChem CID90723987
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Nameethyl (3R)-3-[[2-amino-2-[amino(benzyl)hydrazinylidene]acetyl]amino]-4-(4-phenylphenyl)butanoate
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C(N)=NN(N)Cc1ccccc1
InChIInChI=1S/C27H31N5O3/c1-2-35-25(33)18-24(17-20-13-15-23(16-14-20)22-11-7-4-8-12-22)30-27(34)26(28)31-32(29)19-21-9-5-3-6-10-21/h3-16,24H,2,17-19,29H2,1H3,(H2,28,31)(H,30,34)/t24-/m1/s1
InChIKeyBBPFYYHQZPDSRE-XMMPIXPASA-N
XLogP2.98
TPSA123.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[[2-amino-2-[amino(benzyl)hydrazinylidene]acetyl]amino]-4-(4-phenylphenyl)butanoate?
The IUPAC name of ethyl (3R)-3-[[2-amino-2-[amino(benzyl)hydrazinylidene]acetyl]amino]-4-(4-phenylphenyl)butanoate (CID 90723987) is ethyl (3R)-3-[[2-amino-2-[amino(benzyl)hydrazinylidene]acetyl]amino]-4-(4-phenylphenyl)butanoate.
What is the SMILES notation for ethyl (3R)-3-[[2-amino-2-[amino(benzyl)hydrazinylidene]acetyl]amino]-4-(4-phenylphenyl)butanoate?
The canonical SMILES for ethyl (3R)-3-[[2-amino-2-[amino(benzyl)hydrazinylidene]acetyl]amino]-4-(4-phenylphenyl)butanoate is CCOC(=O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C(N)=NN(N)Cc1ccccc1.
What is the InChIKey of ethyl (3R)-3-[[2-amino-2-[amino(benzyl)hydrazinylidene]acetyl]amino]-4-(4-phenylphenyl)butanoate?
The InChIKey is BBPFYYHQZPDSRE-XMMPIXPASA-N. The full InChI is InChI=1S/C27H31N5O3/c1-2-35-25(33)18-24(17-20-13-15-23(16-14-20)22-11-7-4-8-12-22)30-27(34)26(28)31-32(29)19-21-9-5-3-6-10-21/h3-16,24H,2,17-19,29H2,1H3,(H2,28,31)(H,30,34)/t24-/m1/s1.
What are the key properties of ethyl (3R)-3-[[2-amino-2-[amino(benzyl)hydrazinylidene]acetyl]amino]-4-(4-phenylphenyl)butanoate?
ethyl (3R)-3-[[2-amino-2-[amino(benzyl)hydrazinylidene]acetyl]amino]-4-(4-phenylphenyl)butanoate has a molecular weight of 473.58 g/mol, XLogP of 2.98, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[[2-amino-2-[amino(benzyl)hydrazinylidene]acetyl]amino]-4-(4-phenylphenyl)butanoate is sourced from PubChem (CID 90723987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).