ethyl 2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetate

C30H36FN5O4 — CID 122460541

IUPACethyl 2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)N(C=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C30H36FN5O4/c1-2-40-29(38)20-34-14-16-35(17-15-34)30(39)28(36(21-37)25-11-5-22(19-32)6-12-25)4-3-13-33-27-18-26(27)23-7-9-24(31)10-8-23/h5-12,21,26-28,33H,2-4,13-18,20H2,1H3/t26-,27+,28-/m0/s1
InChIKeyYNDNWDISUPWTIQ-IARZGTGTSA-N
MW549.65 g/mol
LogP2.66
Rot. Bonds13

About ethyl 2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetate

ethyl 2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetate (PubChem CID 122460541) has the molecular formula C30H36FN5O4 and a molecular weight of 549.65 g/mol. Its IUPAC name is ethyl 2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetate
PubChem CID122460541
Molecular FormulaC30H36FN5O4
Molecular Weight549.65 g/mol
Exact Mass549.28
IUPAC Nameethyl 2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)N(C=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C30H36FN5O4/c1-2-40-29(38)20-34-14-16-35(17-15-34)30(39)28(36(21-37)25-11-5-22(19-32)6-12-25)4-3-13-33-27-18-26(27)23-7-9-24(31)10-8-23/h5-12,21,26-28,33H,2-4,13-18,20H2,1H3/t26-,27+,28-/m0/s1
InChIKeyYNDNWDISUPWTIQ-IARZGTGTSA-N
XLogP2.66
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetate (CID 122460541) is ethyl 2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)N(C=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of ethyl 2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetate?
The InChIKey is YNDNWDISUPWTIQ-IARZGTGTSA-N. The full InChI is InChI=1S/C30H36FN5O4/c1-2-40-29(38)20-34-14-16-35(17-15-34)30(39)28(36(21-37)25-11-5-22(19-32)6-12-25)4-3-13-33-27-18-26(27)23-7-9-24(31)10-8-23/h5-12,21,26-28,33H,2-4,13-18,20H2,1H3/t26-,27+,28-/m0/s1.
What are the key properties of ethyl 2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetate?
ethyl 2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetate has a molecular weight of 549.65 g/mol, XLogP of 2.66, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2S)-2-(4-cyano-N-formylanilino)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]piperazin-1-yl]acetate is sourced from PubChem (CID 122460541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).