1-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]tetrazole-5-carboxamide

C32H47FN8O4 — CID 167684427

IUPAC1-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]tetrazole-5-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2nnnn2CC)C2CCC(C)CC2)c(F)c1
InChIInChI=1S/C32H47FN8O4/c1-6-27(43)34-28(32(45)40-16-14-39(5)15-17-40)21(4)23-12-13-24(25(33)18-23)19-26(42)29(22-10-8-20(3)9-11-22)35-31(44)30-36-37-38-41(30)7-2/h12-13,18,20-22,28-29H,6-11,14-17,19H2,1-5H3,(H,34,43)(H,35,44)/t20?,21-,22?,28+,29-/m0/s1
InChIKeyXHYLYCZDMQZBQV-WKKHKTODSA-N
MW626.78 g/mol
LogP2.34
Rot. Bonds12

About 1-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]tetrazole-5-carboxamide

1-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]tetrazole-5-carboxamide (PubChem CID 167684427) has the molecular formula C32H47FN8O4 and a molecular weight of 626.78 g/mol. Its IUPAC name is 1-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]tetrazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]tetrazole-5-carboxamide
PubChem CID167684427
Molecular FormulaC32H47FN8O4
Molecular Weight626.78 g/mol
Exact Mass626.37
IUPAC Name1-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]tetrazole-5-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2nnnn2CC)C2CCC(C)CC2)c(F)c1
InChIInChI=1S/C32H47FN8O4/c1-6-27(43)34-28(32(45)40-16-14-39(5)15-17-40)21(4)23-12-13-24(25(33)18-23)19-26(42)29(22-10-8-20(3)9-11-22)35-31(44)30-36-37-38-41(30)7-2/h12-13,18,20-22,28-29H,6-11,14-17,19H2,1-5H3,(H,34,43)(H,35,44)/t20?,21-,22?,28+,29-/m0/s1
InChIKeyXHYLYCZDMQZBQV-WKKHKTODSA-N
XLogP2.34
TPSA142.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.78
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]tetrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]tetrazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]tetrazole-5-carboxamide (CID 167684427) is 1-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]tetrazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]tetrazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]tetrazole-5-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2nnnn2CC)C2CCC(C)CC2)c(F)c1.
What is the InChIKey of 1-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]tetrazole-5-carboxamide?
The InChIKey is XHYLYCZDMQZBQV-WKKHKTODSA-N. The full InChI is InChI=1S/C32H47FN8O4/c1-6-27(43)34-28(32(45)40-16-14-39(5)15-17-40)21(4)23-12-13-24(25(33)18-23)19-26(42)29(22-10-8-20(3)9-11-22)35-31(44)30-36-37-38-41(30)7-2/h12-13,18,20-22,28-29H,6-11,14-17,19H2,1-5H3,(H,34,43)(H,35,44)/t20?,21-,22?,28+,29-/m0/s1.
What are the key properties of 1-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]tetrazole-5-carboxamide?
1-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]tetrazole-5-carboxamide has a molecular weight of 626.78 g/mol, XLogP of 2.34, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]tetrazole-5-carboxamide is sourced from PubChem (CID 167684427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).