methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(E)-4-imino-3-oxo-1-(propylamino)but-1-en-2-yl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate

C26H39F2N7O4 — CID 162730323

IUPACmethyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(E)-4-imino-3-oxo-1-(propylamino)but-1-en-2-yl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
SMILES[H]/N=C/C(=O)/C(=C\NCCC)OC/C(=C(/N)c1ccc(N2C[C@@H](CC(=O)OC)CC(F)(F)C2)c(CC)n1)N(C)N
InChIInChI=1S/C26H39F2N7O4/c1-5-9-32-13-23(22(36)12-29)39-15-21(34(3)31)25(30)19-7-8-20(18(6-2)33-19)35-14-17(10-24(37)38-4)11-26(27,28)16-35/h7-8,12-13,17,29,32H,5-6,9-11,14-16,30-31H2,1-4H3/b23-13+,25-21-,29-12+/t17-/m0/s1
InChIKeyVUAHMKIDWOJWRK-IMQRKDCOSA-N
MW551.64 g/mol
LogP2.18
Rot. Bonds14

About methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(E)-4-imino-3-oxo-1-(propylamino)but-1-en-2-yl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate

methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(E)-4-imino-3-oxo-1-(propylamino)but-1-en-2-yl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (PubChem CID 162730323) has the molecular formula C26H39F2N7O4 and a molecular weight of 551.64 g/mol. Its IUPAC name is methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(E)-4-imino-3-oxo-1-(propylamino)but-1-en-2-yl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(E)-4-imino-3-oxo-1-(propylamino)but-1-en-2-yl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
PubChem CID162730323
Molecular FormulaC26H39F2N7O4
Molecular Weight551.64 g/mol
Exact Mass551.30
IUPAC Namemethyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(E)-4-imino-3-oxo-1-(propylamino)but-1-en-2-yl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
SMILES[H]/N=C/C(=O)/C(=C\NCCC)OC/C(=C(/N)c1ccc(N2C[C@@H](CC(=O)OC)CC(F)(F)C2)c(CC)n1)N(C)N
InChIInChI=1S/C26H39F2N7O4/c1-5-9-32-13-23(22(36)12-29)39-15-21(34(3)31)25(30)19-7-8-20(18(6-2)33-19)35-14-17(10-24(37)38-4)11-26(27,28)16-35/h7-8,12-13,17,29,32H,5-6,9-11,14-16,30-31H2,1-4H3/b23-13+,25-21-,29-12+/t17-/m0/s1
InChIKeyVUAHMKIDWOJWRK-IMQRKDCOSA-N
XLogP2.18
TPSA159.89 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.64
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(E)-4-imino-3-oxo-1-(propylamino)but-1-en-2-yl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(E)-4-imino-3-oxo-1-(propylamino)but-1-en-2-yl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(E)-4-imino-3-oxo-1-(propylamino)but-1-en-2-yl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (CID 162730323) is methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(E)-4-imino-3-oxo-1-(propylamino)but-1-en-2-yl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(E)-4-imino-3-oxo-1-(propylamino)but-1-en-2-yl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(E)-4-imino-3-oxo-1-(propylamino)but-1-en-2-yl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is [H]/N=C/C(=O)/C(=C\NCCC)OC/C(=C(/N)c1ccc(N2C[C@@H](CC(=O)OC)CC(F)(F)C2)c(CC)n1)N(C)N.
What is the InChIKey of methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(E)-4-imino-3-oxo-1-(propylamino)but-1-en-2-yl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The InChIKey is VUAHMKIDWOJWRK-IMQRKDCOSA-N. The full InChI is InChI=1S/C26H39F2N7O4/c1-5-9-32-13-23(22(36)12-29)39-15-21(34(3)31)25(30)19-7-8-20(18(6-2)33-19)35-14-17(10-24(37)38-4)11-26(27,28)16-35/h7-8,12-13,17,29,32H,5-6,9-11,14-16,30-31H2,1-4H3/b23-13+,25-21-,29-12+/t17-/m0/s1.
What are the key properties of methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(E)-4-imino-3-oxo-1-(propylamino)but-1-en-2-yl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(E)-4-imino-3-oxo-1-(propylamino)but-1-en-2-yl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate has a molecular weight of 551.64 g/mol, XLogP of 2.18, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(E)-4-imino-3-oxo-1-(propylamino)but-1-en-2-yl]oxyprop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is sourced from PubChem (CID 162730323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).