4-[[1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide

C21H32N4O3S — CID 143947353

IUPAC4-[[1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide
SMILESC=C(CCC(N)=O)NC(Cc1cccs1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIInChI=1S/C21H32N4O3S/c1-14(9-10-19(22)26)24-18(13-16-8-5-11-29-16)21(28)25-17(20(23)27)12-15-6-3-2-4-7-15/h5,8,11,15,17-18,24H,1-4,6-7,9-10,12-13H2,(H2,22,26)(H2,23,27)(H,25,28)/t17-,18?/m0/s1
InChIKeyAWSSEQHYTMIHEE-ZENAZSQFSA-N
MW420.58 g/mol
LogP1.97
Rot. Bonds12

About 4-[[1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide

4-[[1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide (PubChem CID 143947353) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is 4-[[1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide.

Molecular Properties

Compound Name4-[[1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide
PubChem CID143947353
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC Name4-[[1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide
SMILESC=C(CCC(N)=O)NC(Cc1cccs1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIInChI=1S/C21H32N4O3S/c1-14(9-10-19(22)26)24-18(13-16-8-5-11-29-16)21(28)25-17(20(23)27)12-15-6-3-2-4-7-15/h5,8,11,15,17-18,24H,1-4,6-7,9-10,12-13H2,(H2,22,26)(H2,23,27)(H,25,28)/t17-,18?/m0/s1
InChIKeyAWSSEQHYTMIHEE-ZENAZSQFSA-N
XLogP1.97
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide?
The IUPAC name of 4-[[1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide (CID 143947353) is 4-[[1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide.
What is the SMILES notation for 4-[[1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide?
The canonical SMILES for 4-[[1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide is C=C(CCC(N)=O)NC(Cc1cccs1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O.
What is the InChIKey of 4-[[1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide?
The InChIKey is AWSSEQHYTMIHEE-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-14(9-10-19(22)26)24-18(13-16-8-5-11-29-16)21(28)25-17(20(23)27)12-15-6-3-2-4-7-15/h5,8,11,15,17-18,24H,1-4,6-7,9-10,12-13H2,(H2,22,26)(H2,23,27)(H,25,28)/t17-,18?/m0/s1.
What are the key properties of 4-[[1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide?
4-[[1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide has a molecular weight of 420.58 g/mol, XLogP of 1.97, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide is sourced from PubChem (CID 143947353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).