3-[[(2S)-2-amino-3-[4-(morpholine-2-carbonyl)phenyl]propanoyl]amino]-6-phenylhex-2-enamide

C26H32N4O4 — CID 70064506

IUPAC3-[[(2S)-2-amino-3-[4-(morpholine-2-carbonyl)phenyl]propanoyl]amino]-6-phenylhex-2-enamide
SMILESNC(=O)C=C(CCCc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(C(=O)C2CNCCO2)cc1
InChIInChI=1S/C26H32N4O4/c27-22(15-19-9-11-20(12-10-19)25(32)23-17-29-13-14-34-23)26(33)30-21(16-24(28)31)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-12,16,22-23,29H,4,7-8,13-15,17,27H2,(H2,28,31)(H,30,33)/t22-,23?/m0/s1
InChIKeyNDXHXLMOFSXXQI-NQCNTLBGSA-N
MW464.57 g/mol
LogP1.24
Rot. Bonds11

About 3-[[(2S)-2-amino-3-[4-(morpholine-2-carbonyl)phenyl]propanoyl]amino]-6-phenylhex-2-enamide

3-[[(2S)-2-amino-3-[4-(morpholine-2-carbonyl)phenyl]propanoyl]amino]-6-phenylhex-2-enamide (PubChem CID 70064506) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-3-[4-(morpholine-2-carbonyl)phenyl]propanoyl]amino]-6-phenylhex-2-enamide.

Molecular Properties

Compound Name3-[[(2S)-2-amino-3-[4-(morpholine-2-carbonyl)phenyl]propanoyl]amino]-6-phenylhex-2-enamide
PubChem CID70064506
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name3-[[(2S)-2-amino-3-[4-(morpholine-2-carbonyl)phenyl]propanoyl]amino]-6-phenylhex-2-enamide
SMILESNC(=O)C=C(CCCc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(C(=O)C2CNCCO2)cc1
InChIInChI=1S/C26H32N4O4/c27-22(15-19-9-11-20(12-10-19)25(32)23-17-29-13-14-34-23)26(33)30-21(16-24(28)31)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-12,16,22-23,29H,4,7-8,13-15,17,27H2,(H2,28,31)(H,30,33)/t22-,23?/m0/s1
InChIKeyNDXHXLMOFSXXQI-NQCNTLBGSA-N
XLogP1.24
TPSA136.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-3-[4-(morpholine-2-carbonyl)phenyl]propanoyl]amino]-6-phenylhex-2-enamide?
The IUPAC name of 3-[[(2S)-2-amino-3-[4-(morpholine-2-carbonyl)phenyl]propanoyl]amino]-6-phenylhex-2-enamide (CID 70064506) is 3-[[(2S)-2-amino-3-[4-(morpholine-2-carbonyl)phenyl]propanoyl]amino]-6-phenylhex-2-enamide.
What is the SMILES notation for 3-[[(2S)-2-amino-3-[4-(morpholine-2-carbonyl)phenyl]propanoyl]amino]-6-phenylhex-2-enamide?
The canonical SMILES for 3-[[(2S)-2-amino-3-[4-(morpholine-2-carbonyl)phenyl]propanoyl]amino]-6-phenylhex-2-enamide is NC(=O)C=C(CCCc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(C(=O)C2CNCCO2)cc1.
What is the InChIKey of 3-[[(2S)-2-amino-3-[4-(morpholine-2-carbonyl)phenyl]propanoyl]amino]-6-phenylhex-2-enamide?
The InChIKey is NDXHXLMOFSXXQI-NQCNTLBGSA-N. The full InChI is InChI=1S/C26H32N4O4/c27-22(15-19-9-11-20(12-10-19)25(32)23-17-29-13-14-34-23)26(33)30-21(16-24(28)31)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-12,16,22-23,29H,4,7-8,13-15,17,27H2,(H2,28,31)(H,30,33)/t22-,23?/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-3-[4-(morpholine-2-carbonyl)phenyl]propanoyl]amino]-6-phenylhex-2-enamide?
3-[[(2S)-2-amino-3-[4-(morpholine-2-carbonyl)phenyl]propanoyl]amino]-6-phenylhex-2-enamide has a molecular weight of 464.57 g/mol, XLogP of 1.24, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-3-[4-(morpholine-2-carbonyl)phenyl]propanoyl]amino]-6-phenylhex-2-enamide is sourced from PubChem (CID 70064506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).