N'-[(2R)-1-[[(3S,5Z,7Z)-1-amino-7-methyl-4-methylidene-1-oxonona-5,7-dien-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]butanediamide

C22H30N4O4S — CID 143947364

About N'-[(2R)-1-[[(3S,5Z,7Z)-1-amino-7-methyl-4-methylidene-1-oxonona-5,7-dien-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]butanediamide

N'-[(2R)-1-[[(3S,5Z,7Z)-1-amino-7-methyl-4-methylidene-1-oxonona-5,7-dien-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]butanediamide (PubChem CID 143947364) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is N'-[(2R)-1-[[(3S,5Z,7Z)-1-amino-7-methyl-4-methylidene-1-oxonona-5,7-dien-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]butanediamide.

Molecular Properties

• Compound Name: N'-[(2R)-1-[[(3S,5Z,7Z)-1-amino-7-methyl-4-methylidene-1-oxonona-5,7-dien-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]butanediamide
• PubChem CID: 143947364
• Molecular Formula: C22H30N4O4S
• Molecular Weight: 446.57 g/mol
• Exact Mass: 446.20
• IUPAC Name: N'-[(2R)-1-[[(3S,5Z,7Z)-1-amino-7-methyl-4-methylidene-1-oxonona-5,7-dien-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]butanediamide
• SMILES: C=C(/C=C\C(C)=C/C)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1cccs1)NC(=O)CCC(N)=O
• InChI: InChI=1S/C22H30N4O4S/c1-4-14(2)7-8-15(3)17(13-20(24)28)26-22(30)18(12-16-6-5-11-31-16)25-21(29)10-9-19(23)27/h4-8,11,17-18H,3,9-10,12-13H2,1-2H3,(H2,23,27)(H2,24,28)(H,25,29)(H,26,30)/b8-7-,14-4-/t17-,18+/m0/s1
• InChIKey: OPTXNNCSEBTRPG-OWQCUXSPSA-N
• XLogP: 1.48
• TPSA: 144.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.57
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-1-[[(3S,5Z,7Z)-1-amino-7-methyl-4-methylidene-1-oxonona-5,7-dien-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]butanediamide?

The IUPAC name of N'-[(2R)-1-[[(3S,5Z,7Z)-1-amino-7-methyl-4-methylidene-1-oxonona-5,7-dien-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]butanediamide (CID 143947364) is N'-[(2R)-1-[[(3S,5Z,7Z)-1-amino-7-methyl-4-methylidene-1-oxonona-5,7-dien-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]butanediamide.

What is the SMILES notation for N'-[(2R)-1-[[(3S,5Z,7Z)-1-amino-7-methyl-4-methylidene-1-oxonona-5,7-dien-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]butanediamide?

The canonical SMILES for N'-[(2R)-1-[[(3S,5Z,7Z)-1-amino-7-methyl-4-methylidene-1-oxonona-5,7-dien-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]butanediamide is C=C(/C=C\C(C)=C/C)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1cccs1)NC(=O)CCC(N)=O.

What is the InChIKey of N'-[(2R)-1-[[(3S,5Z,7Z)-1-amino-7-methyl-4-methylidene-1-oxonona-5,7-dien-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]butanediamide?

The InChIKey is OPTXNNCSEBTRPG-OWQCUXSPSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-4-14(2)7-8-15(3)17(13-20(24)28)26-22(30)18(12-16-6-5-11-31-16)25-21(29)10-9-19(23)27/h4-8,11,17-18H,3,9-10,12-13H2,1-2H3,(H2,23,27)(H2,24,28)(H,25,29)(H,26,30)/b8-7-,14-4-/t17-,18+/m0/s1.

What are the key properties of N'-[(2R)-1-[[(3S,5Z,7Z)-1-amino-7-methyl-4-methylidene-1-oxonona-5,7-dien-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]butanediamide?

N'-[(2R)-1-[[(3S,5Z,7Z)-1-amino-7-methyl-4-methylidene-1-oxonona-5,7-dien-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]butanediamide has a molecular weight of 446.57 g/mol, XLogP of 1.48, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2R)-1-[[(3S,5Z,7Z)-1-amino-7-methyl-4-methylidene-1-oxonona-5,7-dien-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]butanediamide is sourced from PubChem (CID 143947364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).